(2-isothiocyanatophenyl)thiourea

C8H7N3S2 — CID 88656762

IUPAC(2-isothiocyanatophenyl)thiourea
SMILESNC(=S)Nc1ccccc1N=C=S
InChIInChI=1S/C8H7N3S2/c9-8(13)11-7-4-2-1-3-6(7)10-5-12/h1-4H,(H3,9,11,13)
InChIKeyITOIEAVPWHTOQI-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.08
Rot. Bonds2

About (2-isothiocyanatophenyl)thiourea

(2-isothiocyanatophenyl)thiourea (PubChem CID 88656762) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is (2-isothiocyanatophenyl)thiourea.

Molecular Properties

Compound Name(2-isothiocyanatophenyl)thiourea
PubChem CID88656762
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Name(2-isothiocyanatophenyl)thiourea
SMILESNC(=S)Nc1ccccc1N=C=S
InChIInChI=1S/C8H7N3S2/c9-8(13)11-7-4-2-1-3-6(7)10-5-12/h1-4H,(H3,9,11,13)
InChIKeyITOIEAVPWHTOQI-UHFFFAOYSA-N
XLogP2.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
[2-(methylamino)phenyl]thiourea
CID 91755766
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
2-isothiocyanato-N-prop-2-enylaniline
CID 174286741
3-(2-isothiocyanatophenyl)prop-2-enamide
CID 169481771
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
[2-(2-methylphenyl)phenyl]thiourea
CID 15175535
[2-(3-sulfanylprop-1-ynyl)phenyl]thiourea
CID 169486889
1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
CID 141368736
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
(2-cyclopentylphenyl)thiourea
CID 123980328
1-isothiocyanato-2-prop-1-en-2-ylbenzene
CID 139616669

Frequently Asked Questions

What is the IUPAC name of (2-isothiocyanatophenyl)thiourea?
The IUPAC name of (2-isothiocyanatophenyl)thiourea (CID 88656762) is (2-isothiocyanatophenyl)thiourea.
What is the SMILES notation for (2-isothiocyanatophenyl)thiourea?
The canonical SMILES for (2-isothiocyanatophenyl)thiourea is NC(=S)Nc1ccccc1N=C=S.
What is the InChIKey of (2-isothiocyanatophenyl)thiourea?
The InChIKey is ITOIEAVPWHTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c9-8(13)11-7-4-2-1-3-6(7)10-5-12/h1-4H,(H3,9,11,13).
What are the key properties of (2-isothiocyanatophenyl)thiourea?
(2-isothiocyanatophenyl)thiourea has a molecular weight of 209.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isothiocyanatophenyl)thiourea is sourced from PubChem (CID 88656762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).