1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea

C12H17ClN2OS — CID 115570468

IUPAC1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCc1ccccc1Cl
InChIInChI=1S/C12H17ClN2OS/c1-9(8-16-2)15-12(17)14-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyATYMDRNSWUZIHI-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.34
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea

1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 115570468) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID115570468
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCc1ccccc1Cl
InChIInChI=1S/C12H17ClN2OS/c1-9(8-16-2)15-12(17)14-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyATYMDRNSWUZIHI-UHFFFAOYSA-N
XLogP2.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
CID 115570381
2-[(2-chlorophenyl)methyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94897721
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
N'-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)oxamide
CID 44996627
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113254036
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea (CID 115570468) is 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is ATYMDRNSWUZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-9(8-16-2)15-12(17)14-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 272.80 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 115570468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).