1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

C18H18ClN3S — CID 702579

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H18ClN3S/c1-12-15(19)6-4-8-16(12)22-18(23)20-10-9-13-11-21-17-7-3-2-5-14(13)17/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23)
InChIKeyYKBUQLFCFXMGFM-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.66
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 702579) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
PubChem CID702579
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H18ClN3S/c1-12-15(19)6-4-8-16(12)22-18(23)20-10-9-13-11-21-17-7-3-2-5-14(13)17/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23)
InChIKeyYKBUQLFCFXMGFM-UHFFFAOYSA-N
XLogP4.66
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 3972637
1-(4-ethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 7962474
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
1-[2-(dimethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 8669325
2-(N-acetyl-3-chloro-2-methylanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113171713
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 17272253
N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
CID 178037112
2,3-dichloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645249
N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
CID 178037101
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8554460

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (CID 702579) is 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is Cc1c(Cl)cccc1NC(=S)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The InChIKey is YKBUQLFCFXMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-12-15(19)6-4-8-16(12)22-18(23)20-10-9-13-11-21-17-7-3-2-5-14(13)17/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 343.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 702579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).