[3-(cyanomethyl)-1H-indol-5-yl]thiourea

C11H10N4S — CID 12803108

IUPAC[3-(cyanomethyl)-1H-indol-5-yl]thiourea
SMILESN#CCc1c[nH]c2ccc(NC(N)=S)cc12
InChIInChI=1S/C11H10N4S/c12-4-3-7-6-14-10-2-1-8(5-9(7)10)15-11(13)16/h1-2,5-6,14H,3H2,(H3,13,15,16)
InChIKeyMKGWGMJMQWCRCF-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.89
Rot. Bonds2

About [3-(cyanomethyl)-1H-indol-5-yl]thiourea

[3-(cyanomethyl)-1H-indol-5-yl]thiourea (PubChem CID 12803108) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is [3-(cyanomethyl)-1H-indol-5-yl]thiourea.

Molecular Properties

Compound Name[3-(cyanomethyl)-1H-indol-5-yl]thiourea
PubChem CID12803108
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name[3-(cyanomethyl)-1H-indol-5-yl]thiourea
SMILESN#CCc1c[nH]c2ccc(NC(N)=S)cc12
InChIInChI=1S/C11H10N4S/c12-4-3-7-6-14-10-2-1-8(5-9(7)10)15-11(13)16/h1-2,5-6,14H,3H2,(H3,13,15,16)
InChIKeyMKGWGMJMQWCRCF-UHFFFAOYSA-N
XLogP1.89
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
CID 70396619
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiourea
CID 19040763
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
(3-methylsulfanyl-1H-indol-5-yl)thiourea
CID 169359074
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
CID 166366025
tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14391167
ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
CID 131715970
[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea
CID 57074587
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
CID 67906300
2-[3-[(dimethylamino)methyl]-1H-indol-5-yl]acetonitrile
CID 170886401

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-1H-indol-5-yl]thiourea?
The IUPAC name of [3-(cyanomethyl)-1H-indol-5-yl]thiourea (CID 12803108) is [3-(cyanomethyl)-1H-indol-5-yl]thiourea.
What is the SMILES notation for [3-(cyanomethyl)-1H-indol-5-yl]thiourea?
The canonical SMILES for [3-(cyanomethyl)-1H-indol-5-yl]thiourea is N#CCc1c[nH]c2ccc(NC(N)=S)cc12.
What is the InChIKey of [3-(cyanomethyl)-1H-indol-5-yl]thiourea?
The InChIKey is MKGWGMJMQWCRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c12-4-3-7-6-14-10-2-1-8(5-9(7)10)15-11(13)16/h1-2,5-6,14H,3H2,(H3,13,15,16).
What are the key properties of [3-(cyanomethyl)-1H-indol-5-yl]thiourea?
[3-(cyanomethyl)-1H-indol-5-yl]thiourea has a molecular weight of 230.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-1H-indol-5-yl]thiourea is sourced from PubChem (CID 12803108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).