[2-(3-cyanoprop-1-ynyl)phenyl]thiourea

C11H9N3S — CID 170475148

IUPAC[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
SMILESN#CCC#Cc1ccccc1NC(N)=S
InChIInChI=1S/C11H9N3S/c12-8-4-3-6-9-5-1-2-7-10(9)14-11(13)15/h1-2,5,7H,4H2,(H3,13,14,15)
InChIKeyMMAKUSNFEHMJHL-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.61
Rot. Bonds1

About [2-(3-cyanoprop-1-ynyl)phenyl]thiourea

[2-(3-cyanoprop-1-ynyl)phenyl]thiourea (PubChem CID 170475148) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is [2-(3-cyanoprop-1-ynyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
PubChem CID170475148
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
SMILESN#CCC#Cc1ccccc1NC(N)=S
InChIInChI=1S/C11H9N3S/c12-8-4-3-6-9-5-1-2-7-10(9)14-11(13)15/h1-2,5,7H,4H2,(H3,13,14,15)
InChIKeyMMAKUSNFEHMJHL-UHFFFAOYSA-N
XLogP1.61
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea
CID 169486889
N-[2-(3-cyanoprop-1-ynyl)phenyl]acetamide
CID 170475269
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
[2-(methylamino)phenyl]thiourea
CID 91755766
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
4-[2-(chloromethyl)phenyl]but-3-ynenitrile
CID 170475842
(2-cyanophenyl)urea
CID 13155570
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60800142
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoprop-1-ynyl)phenyl]thiourea?
The IUPAC name of [2-(3-cyanoprop-1-ynyl)phenyl]thiourea (CID 170475148) is [2-(3-cyanoprop-1-ynyl)phenyl]thiourea.
What is the SMILES notation for [2-(3-cyanoprop-1-ynyl)phenyl]thiourea?
The canonical SMILES for [2-(3-cyanoprop-1-ynyl)phenyl]thiourea is N#CCC#Cc1ccccc1NC(N)=S.
What is the InChIKey of [2-(3-cyanoprop-1-ynyl)phenyl]thiourea?
The InChIKey is MMAKUSNFEHMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-8-4-3-6-9-5-1-2-7-10(9)14-11(13)15/h1-2,5,7H,4H2,(H3,13,14,15).
What are the key properties of [2-(3-cyanoprop-1-ynyl)phenyl]thiourea?
[2-(3-cyanoprop-1-ynyl)phenyl]thiourea has a molecular weight of 215.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoprop-1-ynyl)phenyl]thiourea is sourced from PubChem (CID 170475148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).