ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea

C9H16N2S — CID 177325754

IUPACethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C=C(\C=C)NC(N)=S.CC
InChIInChI=1S/C7H10N2S.C2H6/c1-3-5-6(4-2)9-7(8)10;1-2/h3-5H,1-2H2,(H3,8,9,10);1-2H3/b6-5+;
InChIKeyKYIBMGPIKCJLTF-IPZCTEOASA-N
MW184.31 g/mol
LogP2.10
Rot. Bonds3

About ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea

ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea (PubChem CID 177325754) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea.

Molecular Properties

Compound Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea
PubChem CID177325754
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C=C(\C=C)NC(N)=S.CC
InChIInChI=1S/C7H10N2S.C2H6/c1-3-5-6(4-2)9-7(8)10;1-2/h3-5H,1-2H2,(H3,8,9,10);1-2H3/b6-5+;
InChIKeyKYIBMGPIKCJLTF-IPZCTEOASA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea (CID 177325754) is ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea.
What is the SMILES notation for ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The canonical SMILES for ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea is C=C/C=C(\C=C)NC(N)=S.CC.
What is the InChIKey of ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The InChIKey is KYIBMGPIKCJLTF-IPZCTEOASA-N. The full InChI is InChI=1S/C7H10N2S.C2H6/c1-3-5-6(4-2)9-7(8)10;1-2/h3-5H,1-2H2,(H3,8,9,10);1-2H3/b6-5+;.
What are the key properties of ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea has a molecular weight of 184.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea is sourced from PubChem (CID 177325754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).