1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea

C21H22ClN3OS — CID 118728807

IUPAC1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea
SMILESCc1cc2c(cc1C)C(Cl)=C(C(=O)NNC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H22ClN3OS/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20(26)24-25-21(27)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyAALJSIRAKPWXNZ-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.61
Rot. Bonds2

About 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea

1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea (PubChem CID 118728807) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea
PubChem CID118728807
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea
SMILESCc1cc2c(cc1C)C(Cl)=C(C(=O)NNC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H22ClN3OS/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20(26)24-25-21(27)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyAALJSIRAKPWXNZ-UHFFFAOYSA-N
XLogP4.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.61
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-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea (CID 118728807) is 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea is Cc1cc2c(cc1C)C(Cl)=C(C(=O)NNC(=S)Nc1ccccc1)CCC2.
What is the InChIKey of 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea?
The InChIKey is AALJSIRAKPWXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20(26)24-25-21(27)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea?
1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea has a molecular weight of 399.95 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 118728807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).