3-phenyl-1,1-bis(prop-2-enyl)thiourea

C13H16N2S — CID 853783

IUPAC3-phenyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2S/c1-3-10-15(11-4-2)13(16)14-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2,(H,14,16)
InChIKeyBPEFAXANMHULEW-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.06
Rot. Bonds5

About 3-phenyl-1,1-bis(prop-2-enyl)thiourea

3-phenyl-1,1-bis(prop-2-enyl)thiourea (PubChem CID 853783) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-phenyl-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-phenyl-1,1-bis(prop-2-enyl)thiourea
PubChem CID853783
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-phenyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2S/c1-3-10-15(11-4-2)13(16)14-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2,(H,14,16)
InChIKeyBPEFAXANMHULEW-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Diphenylthiourea
CID 700999
Phenylthiourea
CID 676454
N,N-Diethyl-p-phenylenediamine
CID 7120
1-Allyl-3-phenyl-2-thiourea
CID 1549745
N-Phenylethanethioamide
CID 820777
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1-Methyl-3-phenylthiourea
CID 698294
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
1,1-Diphenyl-2-thiourea
CID 3034143
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
(2,4-Difluorophenyl)thiourea
CID 2734207

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-phenyl-1,1-bis(prop-2-enyl)thiourea (CID 853783) is 3-phenyl-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-phenyl-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-phenyl-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1ccccc1.
What is the InChIKey of 3-phenyl-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is BPEFAXANMHULEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-10-15(11-4-2)13(16)14-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2,(H,14,16).
What are the key properties of 3-phenyl-1,1-bis(prop-2-enyl)thiourea?
3-phenyl-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 232.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 853783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).