3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea

C13H20N2S — CID 142833251

IUPAC3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea
SMILESC=C(CC1CCCC=C1/C=C/C)NC(N)=S
InChIInChI=1S/C13H20N2S/c1-3-6-11-7-4-5-8-12(11)9-10(2)15-13(14)16/h3,6-7,12H,2,4-5,8-9H2,1H3,(H3,14,15,16)/b6-3+
InChIKeyLDEZHLCJVGNFSV-ZZXKWVIFSA-N
MW236.38 g/mol
LogP3.03
Rot. Bonds4

About 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea

3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea (PubChem CID 142833251) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea
PubChem CID142833251
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea
SMILESC=C(CC1CCCC=C1/C=C/C)NC(N)=S
InChIInChI=1S/C13H20N2S/c1-3-6-11-7-4-5-8-12(11)9-10(2)15-13(14)16/h3,6-7,12H,2,4-5,8-9H2,1H3,(H3,14,15,16)/b6-3+
InChIKeyLDEZHLCJVGNFSV-ZZXKWVIFSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea?
The IUPAC name of 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea (CID 142833251) is 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea.
What is the SMILES notation for 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea?
The canonical SMILES for 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea is C=C(CC1CCCC=C1/C=C/C)NC(N)=S.
What is the InChIKey of 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea?
The InChIKey is LDEZHLCJVGNFSV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-6-11-7-4-5-8-12(11)9-10(2)15-13(14)16/h3,6-7,12H,2,4-5,8-9H2,1H3,(H3,14,15,16)/b6-3+.
What are the key properties of 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea?
3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea is sourced from PubChem (CID 142833251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).