1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea

C13H16N6OS3 — CID 8659835

IUPAC1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C13H16N6OS3/c1-8-3-5-9(6-4-8)15-12-18-19-13(23-12)22-7-10(20)16-17-11(21)14-2/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20)(H2,14,17,21)
InChIKeyRCWMTTKGLPVJDS-UHFFFAOYSA-N
MW368.51 g/mol
LogP1.81
Rot. Bonds5

About 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea

1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea (PubChem CID 8659835) has the molecular formula C13H16N6OS3 and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea
PubChem CID8659835
Molecular FormulaC13H16N6OS3
Molecular Weight368.51 g/mol
Exact Mass368.05
IUPAC Name1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C13H16N6OS3/c1-8-3-5-9(6-4-8)15-12-18-19-13(23-12)22-7-10(20)16-17-11(21)14-2/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20)(H2,14,17,21)
InChIKeyRCWMTTKGLPVJDS-UHFFFAOYSA-N
XLogP1.81
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]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-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029
N-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2103753
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
N'-(2-methoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetohydrazide
CID 24832515
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589079

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea (CID 8659835) is 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea is CNC(=S)NNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1.
What is the InChIKey of 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea?
The InChIKey is RCWMTTKGLPVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS3/c1-8-3-5-9(6-4-8)15-12-18-19-13(23-12)22-7-10(20)16-17-11(21)14-2/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20)(H2,14,17,21).
What are the key properties of 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea?
1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea has a molecular weight of 368.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 8659835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).