1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea

C24H31N7O2S — CID 17090001

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=S)NCC3CCCO3)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C24H31N7O2S/c1-15-11-16(2)29-23(28-15)30-22(31-24(34)27-14-19-5-4-10-33-19)25-9-8-17-13-26-21-7-6-18(32-3)12-20(17)21/h6-7,11-13,19,26H,4-5,8-10,14H2,1-3H3,(H3,25,27,28,29,30,31,34)
InChIKeyKONGIZXUNSVFND-UHFFFAOYSA-N
MW481.63 g/mol
LogP3.24
Rot. Bonds7

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17090001) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17090001
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=S)NCC3CCCO3)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C24H31N7O2S/c1-15-11-16(2)29-23(28-15)30-22(31-24(34)27-14-19-5-4-10-33-19)25-9-8-17-13-26-21-7-6-18(32-3)12-20(17)21/h6-7,11-13,19,26H,4-5,8-10,14H2,1-3H3,(H3,25,27,28,29,30,31,34)
InChIKeyKONGIZXUNSVFND-UHFFFAOYSA-N
XLogP3.24
TPSA108.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17089973
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17089574
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(4-methylphenyl)sulfanylacetamide
CID 17354835
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
CID 17090112
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090088
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089867
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)urea
CID 17038126
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-ethylthiourea
CID 17089685
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea (CID 17090001) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc2[nH]cc(CC/N=C(\NC(=S)NCC3CCCO3)Nc3nc(C)cc(C)n3)c2c1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is KONGIZXUNSVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-15-11-16(2)29-23(28-15)30-22(31-24(34)27-14-19-5-4-10-33-19)25-9-8-17-13-26-21-7-6-18(32-3)12-20(17)21/h6-7,11-13,19,26H,4-5,8-10,14H2,1-3H3,(H3,25,27,28,29,30,31,34).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 481.63 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).