1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea

C20H25N3OS2 — CID 30871598

IUPAC1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
SMILESCc1ccc(SCCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C
InChIInChI=1S/C20H25N3OS2/c1-13-8-9-17(12-15(13)3)26-11-10-19(24)22-23-20(25)21-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyXIKDAGDMTKJUGI-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.42
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea

1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea (PubChem CID 30871598) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
PubChem CID30871598
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
SMILESCc1ccc(SCCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C
InChIInChI=1S/C20H25N3OS2/c1-13-8-9-17(12-15(13)3)26-11-10-19(24)22-23-20(25)21-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyXIKDAGDMTKJUGI-UHFFFAOYSA-N
XLogP4.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 35780237
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 8624193
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 35780197
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea (CID 30871598) is 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea is Cc1ccc(SCCC(=O)NNC(=S)Nc2cccc(C)c2C)cc1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea?
The InChIKey is XIKDAGDMTKJUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-13-8-9-17(12-15(13)3)26-11-10-19(24)22-23-20(25)21-18-7-5-6-14(2)16(18)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea?
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea has a molecular weight of 387.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea is sourced from PubChem (CID 30871598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).