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

C18H24N4OS — CID 135789332

IUPAC3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-2-22(18(24)19-13-8-4-3-5-9-13)12-16-20-15-11-7-6-10-14(15)17(23)21-16/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyDSSNCQOXBAGODI-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.95
Rot. Bonds4

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

3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789332) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789332
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-2-22(18(24)19-13-8-4-3-5-9-13)12-16-20-15-11-7-6-10-14(15)17(23)21-16/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyDSSNCQOXBAGODI-UHFFFAOYSA-N
XLogP2.95
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789186
4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135974265
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
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137036977
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821063
trans-(1S,2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 137137328
trans-(1R,2S)-2-(aminomethyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopentane-1-carboxamide
CID 137131249
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789332) is 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is DSSNCQOXBAGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-22(18(24)19-13-8-4-3-5-9-13)12-16-20-15-11-7-6-10-14(15)17(23)21-16/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 344.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).