1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea

C18H21N3S — CID 100678118

IUPAC1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
SMILESS=C(NCCCN1CCc2ccccc21)Nc1ccccc1
InChIInChI=1S/C18H21N3S/c22-18(20-16-8-2-1-3-9-16)19-12-6-13-21-14-11-15-7-4-5-10-17(15)21/h1-5,7-10H,6,11-14H2,(H2,19,20,22)
InChIKeySCVXPJMQWSDXJP-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea

1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea (PubChem CID 100678118) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
PubChem CID100678118
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
SMILESS=C(NCCCN1CCc2ccccc21)Nc1ccccc1
InChIInChI=1S/C18H21N3S/c22-18(20-16-8-2-1-3-9-16)19-12-6-13-21-14-11-15-7-4-5-10-17(15)21/h1-5,7-10H,6,11-14H2,(H2,19,20,22)
InChIKeySCVXPJMQWSDXJP-UHFFFAOYSA-N
XLogP3.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', '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-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2,3-dihydroindol-1-yl)propyl]thiourea
CID 100678642
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
3-[3-(2,3-dihydroindol-1-yl)propylamino]-3-oxopropanoic acid
CID 62230278
methyl N-[4-[3-(2,3-dihydroindol-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 71893155
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318
N-[3-(2,3-dihydroindol-1-yl)propyl]prop-2-enamide
CID 61251337
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
3-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]propanamide;dihydrochloride
CID 119851222
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]propanamide
CID 61274113
2-(4-bromophenyl)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
CID 36717956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea (CID 100678118) is 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea is S=C(NCCCN1CCc2ccccc21)Nc1ccccc1.
What is the InChIKey of 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea?
The InChIKey is SCVXPJMQWSDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c22-18(20-16-8-2-1-3-9-16)19-12-6-13-21-14-11-15-7-4-5-10-17(15)21/h1-5,7-10H,6,11-14H2,(H2,19,20,22).
What are the key properties of 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea?
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea has a molecular weight of 311.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea is sourced from PubChem (CID 100678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).