1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

C12H17N3OS2 — CID 2211712

IUPAC1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)CSCc1cccc(C)c1
InChIInChI=1S/C12H17N3OS2/c1-9-4-3-5-10(6-9)7-18-8-11(16)14-15-12(17)13-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyINLOVXPEJHWWPC-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.35
Rot. Bonds4

About 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 2211712) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID2211712
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)CSCc1cccc(C)c1
InChIInChI=1S/C12H17N3OS2/c1-9-4-3-5-10(6-9)7-18-8-11(16)14-15-12(17)13-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyINLOVXPEJHWWPC-UHFFFAOYSA-N
XLogP1.35
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.35
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'}

Analyze 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
CID 78816216
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
CID 2210039
N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
CID 35506386
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
N-(2-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 8839292
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 2211712) is 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is CNC(=S)NNC(=O)CSCc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is INLOVXPEJHWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-9-4-3-5-10(6-9)7-18-8-11(16)14-15-12(17)13-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 283.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 2211712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).