1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea

C14H17N3S — CID 2347216

IUPAC1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea
SMILESCC1=CC(NNC(=S)NCc2ccccc2)=CC1
InChIInChI=1S/C14H17N3S/c1-11-7-8-13(9-11)16-17-14(18)15-10-12-5-3-2-4-6-12/h2-6,8-9,16H,7,10H2,1H3,(H2,15,17,18)
InChIKeyNGBZXUXNRMIRKM-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.39
Rot. Bonds4

About 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea

1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea (PubChem CID 2347216) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea
PubChem CID2347216
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea
SMILESCC1=CC(NNC(=S)NCc2ccccc2)=CC1
InChIInChI=1S/C14H17N3S/c1-11-7-8-13(9-11)16-17-14(18)15-10-12-5-3-2-4-6-12/h2-6,8-9,16H,7,10H2,1H3,(H2,15,17,18)
InChIKeyNGBZXUXNRMIRKM-UHFFFAOYSA-N
XLogP2.39
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)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

1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-benzyl-3-propylthiourea
CID 12725927
N-benzylethanethioamide
CID 3598879
1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434
1-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea (CID 2347216) is 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea is CC1=CC(NNC(=S)NCc2ccccc2)=CC1.
What is the InChIKey of 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea?
The InChIKey is NGBZXUXNRMIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-7-8-13(9-11)16-17-14(18)15-10-12-5-3-2-4-6-12/h2-6,8-9,16H,7,10H2,1H3,(H2,15,17,18).
What are the key properties of 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea?
1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea has a molecular weight of 259.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea is sourced from PubChem (CID 2347216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).