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

C27H28ClN5OS — CID 142255339

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(NCCNC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c(C)c1
InChIInChI=1S/C27H28ClN5OS/c1-17-9-11-22(18(2)15-17)29-13-14-30-27(35)32-25-26(34)33(3)23-12-10-20(28)16-21(23)24(31-25)19-7-5-4-6-8-19/h4-12,15-16,25,29H,13-14H2,1-3H3,(H2,30,32,35)
InChIKeyISSSQTCWBOZJAD-UHFFFAOYSA-N
MW506.08 g/mol
LogP4.67
Rot. Bonds6

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea (PubChem CID 142255339) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea
PubChem CID142255339
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea
SMILESCc1ccc(NCCNC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c(C)c1
InChIInChI=1S/C27H28ClN5OS/c1-17-9-11-22(18(2)15-17)29-13-14-30-27(35)32-25-26(34)33(3)23-12-10-20(28)16-21(23)24(31-25)19-7-5-4-6-8-19/h4-12,15-16,25,29H,13-14H2,1-3H3,(H2,30,32,35)
InChIKeyISSSQTCWBOZJAD-UHFFFAOYSA-N
XLogP4.67
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.08
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 59713987
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 59714465
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 59714318
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
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
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-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methylphenyl)ethyl]thiourea
CID 59713567
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methyl-1,2-thiazol-5-yl)thiourea
CID 59714549

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea (CID 142255339) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea is Cc1ccc(NCCNC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c(C)c1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea?
The InChIKey is ISSSQTCWBOZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-17-9-11-22(18(2)15-17)29-13-14-30-27(35)32-25-26(34)33(3)23-12-10-20(28)16-21(23)24(31-25)19-7-5-4-6-8-19/h4-12,15-16,25,29H,13-14H2,1-3H3,(H2,30,32,35).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea has a molecular weight of 506.08 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea is sourced from PubChem (CID 142255339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).