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

C21H26FN7OS — CID 17090112

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C21H26FN7OS/c1-13-10-14(2)27-20(26-13)28-19(29-21(31)24-8-9-30-3)23-7-6-15-12-25-18-5-4-16(22)11-17(15)18/h4-5,10-12,25H,6-9H2,1-3H3,(H3,23,24,26,27,28,29,31)
InChIKeyNMPVXDAZIXQADM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.83
Rot. Bonds7

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea (PubChem CID 17090112) has the molecular formula C21H26FN7OS and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
PubChem CID17090112
Molecular FormulaC21H26FN7OS
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C21H26FN7OS/c1-13-10-14(2)27-20(26-13)28-19(29-21(31)24-8-9-30-3)23-7-6-15-12-25-18-5-4-16(22)11-17(15)18/h4-5,10-12,25H,6-9H2,1-3H3,(H3,23,24,26,27,28,29,31)
InChIKeyNMPVXDAZIXQADM-UHFFFAOYSA-N
XLogP2.83
TPSA99.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090091
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17090088
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
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-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
CID 16584833
(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
(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
CID 27818581
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
CID 16583845
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17090001
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089867

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea (CID 17090112) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/C(=N\CCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NMPVXDAZIXQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7OS/c1-13-10-14(2)27-20(26-13)28-19(29-21(31)24-8-9-30-3)23-7-6-15-12-25-18-5-4-16(22)11-17(15)18/h4-5,10-12,25H,6-9H2,1-3H3,(H3,23,24,26,27,28,29,31).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 443.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 17090112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).