3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

C20H29N5OS — CID 135789186

IUPAC3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C20H29N5OS/c1-24(2)12-13-25(20(27)21-15-8-4-3-5-9-15)14-18-22-17-11-7-6-10-16(17)19(26)23-18/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeySFZDCQZNWVILSS-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.49
Rot. Bonds6

About 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789186) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789186
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C20H29N5OS/c1-24(2)12-13-25(20(27)21-15-8-4-3-5-9-15)14-18-22-17-11-7-6-10-16(17)19(26)23-18/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeySFZDCQZNWVILSS-UHFFFAOYSA-N
XLogP2.49
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.49
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

3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789332
4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135974265
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135498503
2-acetamido-2-cyclopentyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137315315
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 137118075
N-(cyclopentylcarbamoyl)-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809308
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137036977
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789186) is 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is CN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is SFZDCQZNWVILSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-24(2)12-13-25(20(27)21-15-8-4-3-5-9-15)14-18-22-17-11-7-6-10-16(17)19(26)23-18/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,27)(H,22,23,26).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 387.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).