(4-cyanophenyl)thiourea

C8H7N3S — CID 2757973

IUPAC(4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKeyLFMJROANUIRGBS-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.21
Rot. Bonds1

About (4-cyanophenyl)thiourea

(4-cyanophenyl)thiourea (PubChem CID 2757973) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is (4-cyanophenyl)thiourea.

Molecular Properties

Compound Name(4-cyanophenyl)thiourea
PubChem CID2757973
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name(4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKeyLFMJROANUIRGBS-UHFFFAOYSA-N
XLogP1.21
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Methylphenyl)thiourea
CID 2787703
Thiourea, (3-methylphenyl)-
CID 701727
Methiuron
CID 3034319
p-Tolylthiourea
CID 722833
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
(3,4-Dimethylphenyl)thiourea
CID 854809
(4-Ethylphenyl)thiourea
CID 2758896
3-(Trifluoromethyl)phenylthiourea
CID 735844
Carbanilide, 4-methylthio-
CID 853904
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)thiourea?
The IUPAC name of (4-cyanophenyl)thiourea (CID 2757973) is (4-cyanophenyl)thiourea.
What is the SMILES notation for (4-cyanophenyl)thiourea?
The canonical SMILES for (4-cyanophenyl)thiourea is N#Cc1ccc(NC(N)=S)cc1.
What is the InChIKey of (4-cyanophenyl)thiourea?
The InChIKey is LFMJROANUIRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12).
What are the key properties of (4-cyanophenyl)thiourea?
(4-cyanophenyl)thiourea has a molecular weight of 177.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)thiourea is sourced from PubChem (CID 2757973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).