1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea

C18H21N3O4S2 — CID 9158195

IUPAC1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H21N3O4S2/c1-13-6-8-16(9-7-13)27(23,24)11-10-17(22)20-21-18(26)19-14-4-3-5-15(12-14)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,26)
InChIKeySRTIKOMXQUPUFU-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.19
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea

1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea (PubChem CID 9158195) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
PubChem CID9158195
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H21N3O4S2/c1-13-6-8-16(9-7-13)27(23,24)11-10-17(22)20-21-18(26)19-14-4-3-5-15(12-14)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,26)
InChIKeySRTIKOMXQUPUFU-UHFFFAOYSA-N
XLogP2.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3421684
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
N'-[2-(2-methoxyphenoxy)acetyl]-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 9470869
N-(3-acetylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4112435
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
N'-[2-(2-methylphenoxy)acetyl]-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 9469934
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N-(3-methoxyphenyl)propanamide
CID 46377654
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
3-(4-methoxyphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
CID 4307145
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
CID 8614615

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea (CID 9158195) is 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea is COc1cccc(NC(=S)NNC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea?
The InChIKey is SRTIKOMXQUPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-6-8-16(9-7-13)27(23,24)11-10-17(22)20-21-18(26)19-14-4-3-5-15(12-14)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H2,19,21,26).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea?
1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea has a molecular weight of 407.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea is sourced from PubChem (CID 9158195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).