1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea

C18H22ClN3S2 — CID 8599927

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(CNC(=S)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3S2/c1-22(2)16-7-3-14(4-8-16)13-21-18(23)20-11-12-24-17-9-5-15(19)6-10-17/h3-10H,11-13H2,1-2H3,(H2,20,21,23)
InChIKeyMQKVWRMANIEJDA-UHFFFAOYSA-N
MW379.98 g/mol
LogP4.16
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea (PubChem CID 8599927) has the molecular formula C18H22ClN3S2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea
PubChem CID8599927
Molecular FormulaC18H22ClN3S2
Molecular Weight379.98 g/mol
Exact Mass379.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(CNC(=S)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3S2/c1-22(2)16-7-3-14(4-8-16)13-21-18(23)20-11-12-24-17-9-5-15(19)6-10-17/h3-10H,11-13H2,1-2H3,(H2,20,21,23)
InChIKeyMQKVWRMANIEJDA-UHFFFAOYSA-N
XLogP4.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
CID 17272332
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea (CID 8599927) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea is CN(C)c1ccc(CNC(=S)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The InChIKey is MQKVWRMANIEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S2/c1-22(2)16-7-3-14(4-8-16)13-21-18(23)20-11-12-24-17-9-5-15(19)6-10-17/h3-10H,11-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea has a molecular weight of 379.98 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea is sourced from PubChem (CID 8599927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).