1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C14H19ClN2OS — CID 8786019

IUPAC1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)NC[C@H]1CCCO1
InChIInChI=1S/C14H19ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyOTKCKMNDLGTQLG-CYBMUJFWSA-N
MW298.84 g/mol
LogP2.83
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8786019) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8786019
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)NC[C@H]1CCCO1
InChIInChI=1S/C14H19ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,19)/t13-/m1/s1
InChIKeyOTKCKMNDLGTQLG-CYBMUJFWSA-N
XLogP2.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62557923
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2223143
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8786019) is 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CN(Cc1ccc(Cl)cc1)C(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is OTKCKMNDLGTQLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,19)/t13-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 298.84 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8786019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).