1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea

C18H24ClN3S — CID 43952994

IUPAC1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=S)NC1CCCCC1
InChIInChI=1S/C18H24ClN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h7-8,11,14,21H,2-6,9-10H2,1H3,(H2,20,22,23)
InChIKeyHQDOLQHTNZREPM-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.47
Rot. Bonds4

About 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea (PubChem CID 43952994) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea
PubChem CID43952994
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=S)NC1CCCCC1
InChIInChI=1S/C18H24ClN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h7-8,11,14,21H,2-6,9-10H2,1H3,(H2,20,22,23)
InChIKeyHQDOLQHTNZREPM-UHFFFAOYSA-N
XLogP4.47
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
CID 113086044
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
(3R)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 124852403
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 91833579
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 119063925
(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155498993
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005
acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 155971564
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]ethanesulfonamide
CID 113086048

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea?
The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea (CID 43952994) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea is Cc1[nH]c2ccc(Cl)cc2c1CCNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea?
The InChIKey is HQDOLQHTNZREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h7-8,11,14,21H,2-6,9-10H2,1H3,(H2,20,22,23).
What are the key properties of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea?
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea has a molecular weight of 349.93 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea is sourced from PubChem (CID 43952994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).