N-(1H-indol-3-ylmethyl)benzenecarbothioamide

C16H14N2S — CID 58171206

IUPACN-(1H-indol-3-ylmethyl)benzenecarbothioamide
SMILESS=C(NCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C16H14N2S/c19-16(12-6-2-1-3-7-12)18-11-13-10-17-15-9-5-4-8-14(13)15/h1-10,17H,11H2,(H,18,19)
InChIKeyBUXIJYUNMKOFKE-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.63
Rot. Bonds3

About N-(1H-indol-3-ylmethyl)benzenecarbothioamide

N-(1H-indol-3-ylmethyl)benzenecarbothioamide (PubChem CID 58171206) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethyl)benzenecarbothioamide
PubChem CID58171206
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC NameN-(1H-indol-3-ylmethyl)benzenecarbothioamide
SMILESS=C(NCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C16H14N2S/c19-16(12-6-2-1-3-7-12)18-11-13-10-17-15-9-5-4-8-14(13)15/h1-10,17H,11H2,(H,18,19)
InChIKeyBUXIJYUNMKOFKE-UHFFFAOYSA-N
XLogP3.63
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
CID 110615155
N-(1H-indol-3-ylmethyl)piperidine-1-carbothioamide
CID 10492515
(1H-indol-3-ylmethylamino)methanol
CID 115228988
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
N-(1H-indol-3-ylmethyl)pyridine-2-carboxamide
CID 110673234
aminothiourea;2-(1H-indol-3-yl)acetic acid
CID 87278638
(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 10454923
N-[3-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 26933063
1H-indol-3-ylmethylcyanamide
CID 145401688

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethyl)benzenecarbothioamide?
The IUPAC name of N-(1H-indol-3-ylmethyl)benzenecarbothioamide (CID 58171206) is N-(1H-indol-3-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for N-(1H-indol-3-ylmethyl)benzenecarbothioamide?
The canonical SMILES for N-(1H-indol-3-ylmethyl)benzenecarbothioamide is S=C(NCc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of N-(1H-indol-3-ylmethyl)benzenecarbothioamide?
The InChIKey is BUXIJYUNMKOFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c19-16(12-6-2-1-3-7-12)18-11-13-10-17-15-9-5-4-8-14(13)15/h1-10,17H,11H2,(H,18,19).
What are the key properties of N-(1H-indol-3-ylmethyl)benzenecarbothioamide?
N-(1H-indol-3-ylmethyl)benzenecarbothioamide has a molecular weight of 266.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 58171206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).