1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea

C14H19N3S — CID 139218421

IUPAC1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea
SMILESCCC/C=C/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C14H19N3S/c1-2-3-4-8-11-16-17-14(18)15-12-13-9-6-5-7-10-13/h4-11H,2-3,12H2,1H3,(H2,15,17,18)/b8-4+,16-11+
InChIKeyUYHCXRONCGVDRH-MBXCTOFRSA-N
MW261.39 g/mol
LogP2.99
Rot. Bonds6

About 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea

1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea (PubChem CID 139218421) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea
PubChem CID139218421
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea
SMILESCCC/C=C/C=N/NC(=S)NCc1ccccc1
InChIInChI=1S/C14H19N3S/c1-2-3-4-8-11-16-17-14(18)15-12-13-9-6-5-7-10-13/h4-11H,2-3,12H2,1H3,(H2,15,17,18)/b8-4+,16-11+
InChIKeyUYHCXRONCGVDRH-MBXCTOFRSA-N
XLogP2.99
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-benzyl-3-propylthiourea
CID 12725927
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea (CID 139218421) is 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea is CCC/C=C/C=N/NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea?
The InChIKey is UYHCXRONCGVDRH-MBXCTOFRSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-3-4-8-11-16-17-14(18)15-12-13-9-6-5-7-10-13/h4-11H,2-3,12H2,1H3,(H2,15,17,18)/b8-4+,16-11+.
What are the key properties of 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea?
1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea has a molecular weight of 261.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea is sourced from PubChem (CID 139218421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).