1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea

C25H24ClN5OS — CID 59714418

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
SMILESCCCc1cccc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1
InChIInChI=1S/C25H24ClN5OS/c1-3-8-18-11-7-12-21(27-18)28-25(33)30-23-24(32)31(2)20-14-13-17(26)15-19(20)22(29-23)16-9-5-4-6-10-16/h4-7,9-15,23H,3,8H2,1-2H3,(H2,27,28,30,33)
InChIKeyHUAFCPGRORWAOC-UHFFFAOYSA-N
MW478.02 g/mol
LogP4.81
Rot. Bonds5

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea (PubChem CID 59714418) has the molecular formula C25H24ClN5OS and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
PubChem CID59714418
Molecular FormulaC25H24ClN5OS
Molecular Weight478.02 g/mol
Exact Mass477.14
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
SMILESCCCc1cccc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1
InChIInChI=1S/C25H24ClN5OS/c1-3-8-18-11-7-12-21(27-18)28-25(33)30-23-24(32)31(2)20-14-13-17(26)15-19(20)22(29-23)16-9-5-4-6-10-16/h4-7,9-15,23H,3,8H2,1-2H3,(H2,27,28,30,33)
InChIKeyHUAFCPGRORWAOC-UHFFFAOYSA-N
XLogP4.81
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-(6-methyl-2-pyridinyl)thiourea
CID 59714193
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 90992923
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
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-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 59714298
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
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
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-(4-phenylphenyl)thiourea
CID 59714302
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 91267476

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-(6-propyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea (CID 59714418) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea is CCCc1cccc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea?
The InChIKey is HUAFCPGRORWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS/c1-3-8-18-11-7-12-21(27-18)28-25(33)30-23-24(32)31(2)20-14-13-17(26)15-19(20)22(29-23)16-9-5-4-6-10-16/h4-7,9-15,23H,3,8H2,1-2H3,(H2,27,28,30,33).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea has a molecular weight of 478.02 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 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-(6-propyl-2-pyridinyl)thiourea is sourced from PubChem (CID 59714418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).