1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea

C14H17N7OS — CID 136573493

IUPAC1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)Nc1nnn(C)n1
InChIInChI=1S/C14H17N7OS/c1-9-12(10-5-3-4-6-11(10)16-9)23-8-7-15-14(22)17-13-18-20-21(2)19-13/h3-6,16H,7-8H2,1-2H3,(H2,15,17,19,22)
InChIKeyYEJPFQVAVQKNMT-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea

1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea (PubChem CID 136573493) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea
PubChem CID136573493
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)Nc1nnn(C)n1
InChIInChI=1S/C14H17N7OS/c1-9-12(10-5-3-4-6-11(10)16-9)23-8-7-15-14(22)17-13-18-20-21(2)19-13/h3-6,16H,7-8H2,1-2H3,(H2,15,17,19,22)
InChIKeyYEJPFQVAVQKNMT-UHFFFAOYSA-N
XLogP1.91
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156487
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-2-phenoxyacetamide
CID 2156420
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide
CID 136573372
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 4061061
2-(2,4-dichlorophenoxy)-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156468
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetamide
CID 4144657
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
2-(2-methyl-1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
CID 90653269
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
2,2-diphenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 4079247
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
2-(4-fluorophenyl)-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 5183642

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea?
The IUPAC name of 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea (CID 136573493) is 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea.
What is the SMILES notation for 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea?
The canonical SMILES for 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea is Cc1[nH]c2ccccc2c1SCCNC(=O)Nc1nnn(C)n1.
What is the InChIKey of 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea?
The InChIKey is YEJPFQVAVQKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7OS/c1-9-12(10-5-3-4-6-11(10)16-9)23-8-7-15-14(22)17-13-18-20-21(2)19-13/h3-6,16H,7-8H2,1-2H3,(H2,15,17,19,22).
What are the key properties of 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea?
1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea has a molecular weight of 331.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea is sourced from PubChem (CID 136573493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).