1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H22N4O2S — CID 27518750

IUPAC1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc(Cn2cc(NC(=S)NC[C@H]3CCCO3)cn2)c1
InChIInChI=1S/C17H22N4O2S/c1-22-15-5-2-4-13(8-15)11-21-12-14(9-19-21)20-17(24)18-10-16-6-3-7-23-16/h2,4-5,8-9,12,16H,3,6-7,10-11H2,1H3,(H2,18,20,24)/t16-/m1/s1
InChIKeyLFMRECJOQLQSKV-MRXNPFEDSA-N
MW346.46 g/mol
LogP2.41
Rot. Bonds6

About 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 27518750) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID27518750
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc(Cn2cc(NC(=S)NC[C@H]3CCCO3)cn2)c1
InChIInChI=1S/C17H22N4O2S/c1-22-15-5-2-4-13(8-15)11-21-12-14(9-19-21)20-17(24)18-10-16-6-3-7-23-16/h2,4-5,8-9,12,16H,3,6-7,10-11H2,1H3,(H2,18,20,24)/t16-/m1/s1
InChIKeyLFMRECJOQLQSKV-MRXNPFEDSA-N
XLogP2.41
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)indazole-6-carboxamide
CID 53034352
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414149

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 27518750) is 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cccc(Cn2cc(NC(=S)NC[C@H]3CCCO3)cn2)c1.
What is the InChIKey of 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is LFMRECJOQLQSKV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-22-15-5-2-4-13(8-15)11-21-12-14(9-19-21)20-17(24)18-10-16-6-3-7-23-16/h2,4-5,8-9,12,16H,3,6-7,10-11H2,1H3,(H2,18,20,24)/t16-/m1/s1.
What are the key properties of 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 346.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 27518750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).