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

C10H10N2S2 — CID 169486889

IUPAC[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C#CCS
InChIInChI=1S/C10H10N2S2/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-2,4,6,13H,7H2,(H3,11,12,14)
InChIKeyLUKJTBCKXFDMTH-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.62
Rot. Bonds1

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

[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea (PubChem CID 169486889) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea
PubChem CID169486889
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C#CCS
InChIInChI=1S/C10H10N2S2/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-2,4,6,13H,7H2,(H3,11,12,14)
InChIKeyLUKJTBCKXFDMTH-UHFFFAOYSA-N
XLogP1.62
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
CID 170475148
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486145
[2-(methylamino)phenyl]thiourea
CID 91755766
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
N-[2-(3-aminoprop-1-ynyl)phenyl]thiophene-2-carboxamide
CID 54923009
(2-isothiocyanatophenyl)thiourea
CID 88656762
3-(2-anilinophenyl)prop-2-yn-1-ol
CID 169485761
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791

Frequently Asked Questions

What is the IUPAC name of [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea?
The IUPAC name of [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea (CID 169486889) is [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea.
What is the SMILES notation for [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea?
The canonical SMILES for [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea is NC(=S)Nc1ccccc1C#CCS.
What is the InChIKey of [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea?
The InChIKey is LUKJTBCKXFDMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-2,4,6,13H,7H2,(H3,11,12,14).
What are the key properties of [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea?
[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea has a molecular weight of 222.34 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-sulfanylprop-1-ynyl)phenyl]thiourea is sourced from PubChem (CID 169486889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).