1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

C13H17ClN2O2S — CID 19677559

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCC2CCCO2)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-17-12-5-4-9(7-11(12)14)16-13(19)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,19)
InChIKeyDZNZDXPDPLPYDX-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.81
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19677559) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19677559
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCC2CCCO2)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-17-12-5-4-9(7-11(12)14)16-13(19)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,19)
InChIKeyDZNZDXPDPLPYDX-UHFFFAOYSA-N
XLogP2.81
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.81
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-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 19677559) is 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is COc1ccc(NC(=S)NCC2CCCO2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DZNZDXPDPLPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-17-12-5-4-9(7-11(12)14)16-13(19)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,19).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 300.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19677559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).