1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea

C13H21N3OS — CID 113226459

IUPAC1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea
SMILESCc1nc(CNC(=S)NC2CCCCC2)oc1C
InChIInChI=1S/C13H21N3OS/c1-9-10(2)17-12(15-9)8-14-13(18)16-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H2,14,16,18)
InChIKeyHSQJYDBIBIAPMS-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.59
Rot. Bonds3

About 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea

1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea (PubChem CID 113226459) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea
PubChem CID113226459
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea
SMILESCc1nc(CNC(=S)NC2CCCCC2)oc1C
InChIInChI=1S/C13H21N3OS/c1-9-10(2)17-12(15-9)8-14-13(18)16-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H2,14,16,18)
InChIKeyHSQJYDBIBIAPMS-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.59
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

1-cyclopentyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea
CID 106370563
1-cyclopentyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
CID 106370549
N-cyclohexyl-2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 109431554
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropanecarboxamide
CID 103623190
cyclopropylmethyl N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamate
CID 154804982
1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
CID 116509457
1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 106372330
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-methylazepan-4-amine
CID 106370571
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea
CID 114699391
1-cyclopentyl-3-(1,2-oxazol-3-ylmethyl)thiourea
CID 115704568

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea (CID 113226459) is 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea is Cc1nc(CNC(=S)NC2CCCCC2)oc1C.
What is the InChIKey of 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea?
The InChIKey is HSQJYDBIBIAPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-10(2)17-12(15-9)8-14-13(18)16-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea?
1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea has a molecular weight of 267.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea is sourced from PubChem (CID 113226459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).