1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

C19H20N4OS — CID 8001040

IUPAC1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)c1
InChIInChI=1S/C19H20N4OS/c1-12-8-13(2)10-14(9-12)20-19(25)22-21-18(24)16-11-23(3)17-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,21,24)(H2,20,22,25)
InChIKeyKJYNFONWJKRYEP-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.43
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (PubChem CID 8001040) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
PubChem CID8001040
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)c1
InChIInChI=1S/C19H20N4OS/c1-12-8-13(2)10-14(9-12)20-19(25)22-21-18(24)16-11-23(3)17-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,21,24)(H2,20,22,25)
InChIKeyKJYNFONWJKRYEP-UHFFFAOYSA-N
XLogP3.43
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 2208401
1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1297899
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
N'-(2,5-dimethylthiophene-3-carbonyl)-1-methylindole-3-carbohydrazide
CID 31737928
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
3-methyl-N-[2-[2-(1-methylindole-3-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 40717303
N'-(1-benzofuran-2-carbonyl)-1-methylindole-3-carbohydrazide
CID 40717335
1-(3,5-dimethylphenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8001022
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (CID 8001040) is 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The InChIKey is KJYNFONWJKRYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-8-13(2)10-14(9-12)20-19(25)22-21-18(24)16-11-23(3)17-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea has a molecular weight of 352.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 8001040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).