1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

C22H26ClN5OS — CID 59713989

IUPAC1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NCC(C)(C)CN)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H26ClN5OS/c1-22(2,12-24)13-25-21(30)27-19-20(29)28(3)17-10-9-15(23)11-16(17)18(26-19)14-7-5-4-6-8-14/h4-11,19H,12-13,24H2,1-3H3,(H2,25,27,30)
InChIKeyZQOIPFORNBYDHM-UHFFFAOYSA-N
MW444.00 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 59713989) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID59713989
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NCC(C)(C)CN)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H26ClN5OS/c1-22(2,12-24)13-25-21(30)27-19-20(29)28(3)17-10-9-15(23)11-16(17)18(26-19)14-7-5-4-6-8-14/h4-11,19H,12-13,24H2,1-3H3,(H2,25,27,30)
InChIKeyZQOIPFORNBYDHM-UHFFFAOYSA-N
XLogP2.93
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 59713989) is 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CN1C(=O)C(NC(=S)NCC(C)(C)CN)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is ZQOIPFORNBYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-22(2,12-24)13-25-21(30)27-19-20(29)28(3)17-10-9-15(23)11-16(17)18(26-19)14-7-5-4-6-8-14/h4-11,19H,12-13,24H2,1-3H3,(H2,25,27,30).
What are the key properties of 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 444.00 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 59713989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).