1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea

C18H22ClN3OS — CID 8677582

IUPAC1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccccc1Cl)N(C)C
InChIInChI=1S/C18H22ClN3OS/c1-22(2)16(13-8-4-7-11-17(13)23-3)12-20-18(24)21-15-10-6-5-9-14(15)19/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyNANIRKVGBDADFK-MRXNPFEDSA-N
MW363.91 g/mol
LogP3.94
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea

1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea (PubChem CID 8677582) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
PubChem CID8677582
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccccc1Cl)N(C)C
InChIInChI=1S/C18H22ClN3OS/c1-22(2)16(13-8-4-7-11-17(13)23-3)12-20-18(24)21-15-10-6-5-9-14(15)19/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyNANIRKVGBDADFK-MRXNPFEDSA-N
XLogP3.94
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.94
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-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
1-(2-chlorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiourea
CID 4837057
1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8655031
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
CID 8727651
2,3-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 55350129
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
CID 55397772
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
1-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 41036483
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-naphthalen-1-ylurea
CID 17470191
3,4-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 17458646

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea (CID 8677582) is 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea is COc1ccccc1[C@@H](CNC(=S)Nc1ccccc1Cl)N(C)C.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The InChIKey is NANIRKVGBDADFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-22(2)16(13-8-4-7-11-17(13)23-3)12-20-18(24)21-15-10-6-5-9-14(15)19/h4-11,16H,12H2,1-3H3,(H2,20,21,24)/t16-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea has a molecular weight of 363.91 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 8677582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).