1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea

C15H20N4O3S2 — CID 7587721

IUPAC1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCC[C@H](C)Sc1nnc(NC(=O)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H20N4O3S2/c1-5-9(2)23-15-19-18-14(24-15)17-13(20)16-10-6-7-11(21-3)12(8-10)22-4/h6-9H,5H2,1-4H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeyZVRKJPTVGTTZHZ-VIFPVBQESA-N
MW368.48 g/mol
LogP4.09
Rot. Bonds7

About 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea

1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 7587721) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID7587721
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCC[C@H](C)Sc1nnc(NC(=O)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H20N4O3S2/c1-5-9(2)23-15-19-18-14(24-15)17-13(20)16-10-6-7-11(21-3)12(8-10)22-4/h6-9H,5H2,1-4H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeyZVRKJPTVGTTZHZ-VIFPVBQESA-N
XLogP4.09
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea 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

1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843
ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 8670194
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
4-(butanoylamino)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17321342
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8938992
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 17321092
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 5181575

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea (CID 7587721) is 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea is CC[C@H](C)Sc1nnc(NC(=O)Nc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is ZVRKJPTVGTTZHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-5-9(2)23-15-19-18-14(24-15)17-13(20)16-10-6-7-11(21-3)12(8-10)22-4/h6-9H,5H2,1-4H3,(H2,16,17,18,20)/t9-/m0/s1.
What are the key properties of 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea?
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 368.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 7587721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).