1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

C25H28ClN5OS — CID 91267476

IUPAC1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCC(N)=C1CCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C25H28ClN5OS/c1-15(27)16-8-11-19(12-9-16)28-25(33)30-23-24(32)31(2)21-13-10-18(26)14-20(21)22(29-23)17-6-4-3-5-7-17/h3-7,10,13-14,19,23H,8-9,11-12,27H2,1-2H3,(H2,28,30,33)/b16-15-
InChIKeyQEZDUXKFUWZFRL-NXVVXOECSA-N
MW482.05 g/mol
LogP4.12
Rot. Bonds3

About 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 91267476) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID91267476
Molecular FormulaC25H28ClN5OS
Molecular Weight482.05 g/mol
Exact Mass481.17
IUPAC Name1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCC(N)=C1CCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C25H28ClN5OS/c1-15(27)16-8-11-19(12-9-16)28-25(33)30-23-24(32)31(2)21-13-10-18(26)14-20(21)22(29-23)17-6-4-3-5-7-17/h3-7,10,13-14,19,23H,8-9,11-12,27H2,1-2H3,(H2,28,30,33)/b16-15-
InChIKeyQEZDUXKFUWZFRL-NXVVXOECSA-N
XLogP4.12
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea
CID 59714652
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
CID 59714000
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
CID 59713587
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 59714318

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 91267476) is 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CC(N)=C1CCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1.
What is the InChIKey of 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is QEZDUXKFUWZFRL-NXVVXOECSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-15(27)16-8-11-19(12-9-16)28-25(33)30-23-24(32)31(2)21-13-10-18(26)14-20(21)22(29-23)17-6-4-3-5-7-17/h3-7,10,13-14,19,23H,8-9,11-12,27H2,1-2H3,(H2,28,30,33)/b16-15-.
What are the key properties of 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 482.05 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 91267476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).