1-(3-cyanophenyl)-3-prop-2-enylthiourea

C11H11N3S — CID 4601602

IUPAC1-(3-cyanophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C11H11N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h2-5,7H,1,6H2,(H2,13,14,15)
InChIKeyVRIDDDVSNNPVOG-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.03
Rot. Bonds3

About 1-(3-cyanophenyl)-3-prop-2-enylthiourea

1-(3-cyanophenyl)-3-prop-2-enylthiourea (PubChem CID 4601602) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-prop-2-enylthiourea
PubChem CID4601602
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name1-(3-cyanophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C11H11N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h2-5,7H,1,6H2,(H2,13,14,15)
InChIKeyVRIDDDVSNNPVOG-UHFFFAOYSA-N
XLogP2.03
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
CID 92527157
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133
4-N-(3-cyanophenyl)-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079174
3-cyano-N-prop-2-enylbenzamide
CID 24701030
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-prop-2-enylthiourea (CID 4601602) is 1-(3-cyanophenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-prop-2-enylthiourea?
The InChIKey is VRIDDDVSNNPVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h2-5,7H,1,6H2,(H2,13,14,15).
What are the key properties of 1-(3-cyanophenyl)-3-prop-2-enylthiourea?
1-(3-cyanophenyl)-3-prop-2-enylthiourea has a molecular weight of 217.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4601602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).