1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea

C15H20ClN3S — CID 5385465

IUPAC1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(/C=C/c1ccc(Cl)cc1)=N/NC(=S)NCC(C)C
InChIInChI=1S/C15H20ClN3S/c1-11(2)10-17-15(20)19-18-12(3)4-5-13-6-8-14(16)9-7-13/h4-9,11H,10H2,1-3H3,(H2,17,19,20)/b5-4+,18-12-
InChIKeyJDLIFNREONCVFA-WEQJRMIKSA-N
MW309.87 g/mol
LogP3.85
Rot. Bonds5

About 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea

1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea (PubChem CID 5385465) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
PubChem CID5385465
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(/C=C/c1ccc(Cl)cc1)=N/NC(=S)NCC(C)C
InChIInChI=1S/C15H20ClN3S/c1-11(2)10-17-15(20)19-18-12(3)4-5-13-6-8-14(16)9-7-13/h4-9,11H,10H2,1-3H3,(H2,17,19,20)/b5-4+,18-12-
InChIKeyJDLIFNREONCVFA-WEQJRMIKSA-N
XLogP3.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.85
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-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
CID 5385463
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
CID 54611263
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(2-methylpropyl)urea
CID 108908327
1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea
CID 5356027
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
CID 46191883
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609103
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea (CID 5385465) is 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea is CC(/C=C/c1ccc(Cl)cc1)=N/NC(=S)NCC(C)C.
What is the InChIKey of 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The InChIKey is JDLIFNREONCVFA-WEQJRMIKSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-11(2)10-17-15(20)19-18-12(3)4-5-13-6-8-14(16)9-7-13/h4-9,11H,10H2,1-3H3,(H2,17,19,20)/b5-4+,18-12-.
What are the key properties of 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea has a molecular weight of 309.87 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 5385465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).