1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea

C17H25N3S — CID 43953000

IUPAC1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
SMILESCCCCNC(=S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIInChI=1S/C17H25N3S/c1-4-5-9-18-17(21)19-10-8-14-13(3)20-16-7-6-12(2)11-15(14)16/h6-7,11,20H,4-5,8-10H2,1-3H3,(H2,18,19,21)
InChIKeyGKSYXVDDLQWZAU-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.59
Rot. Bonds6

About 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea

1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 43953000) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
PubChem CID43953000
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
SMILESCCCCNC(=S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIInChI=1S/C17H25N3S/c1-4-5-9-18-17(21)19-10-8-14-13(3)20-16-7-6-12(2)11-15(14)16/h6-7,11,20H,4-5,8-10H2,1-3H3,(H2,18,19,21)
InChIKeyGKSYXVDDLQWZAU-UHFFFAOYSA-N
XLogP3.59
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pentanamide
CID 113085879
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 12005981
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 43952983
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 113086198
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-cyclohexylthiourea
CID 43952994
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113086252
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 3314633

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea (CID 43953000) is 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea is CCCCNC(=S)NCCc1c(C)[nH]c2ccc(C)cc12.
What is the InChIKey of 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is GKSYXVDDLQWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-5-9-18-17(21)19-10-8-14-13(3)20-16-7-6-12(2)11-15(14)16/h6-7,11,20H,4-5,8-10H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea?
1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 303.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 43953000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).