[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea

C16H21Cl2N3S — CID 131859994

IUPAC[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(N)=S
InChIInChI=1S/C16H21Cl2N3S/c1-2-3-4-5-6-13(20-21-16(19)22)9-7-12-8-10-14(17)15(18)11-12/h7-11H,2-6H2,1H3,(H3,19,21,22)/b9-7+,20-13?
InChIKeyYRHMFELWQFBOTP-FHLDBLRDSA-N
MW358.34 g/mol
LogP5.17
Rot. Bonds8

About [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea

[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea (PubChem CID 131859994) has the molecular formula C16H21Cl2N3S and a molecular weight of 358.34 g/mol. Its IUPAC name is [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea
PubChem CID131859994
Molecular FormulaC16H21Cl2N3S
Molecular Weight358.34 g/mol
Exact Mass357.08
IUPAC Name[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(N)=S
InChIInChI=1S/C16H21Cl2N3S/c1-2-3-4-5-6-13(20-21-16(19)22)9-7-12-8-10-14(17)15(18)11-12/h7-11H,2-6H2,1H3,(H3,19,21,22)/b9-7+,20-13?
InChIKeyYRHMFELWQFBOTP-FHLDBLRDSA-N
XLogP5.17
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 131885495
N-[(E)-[(Z)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2,3,4,5,6-pentafluoroaniline
CID 92528675
N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 54607420
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]dodecanamide
CID 6059481
N'-[(E)-2-(3,4-dichlorophenyl)ethenyl]butanimidamide;hydrochloride
CID 23469646
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153

Frequently Asked Questions

What is the IUPAC name of [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea?
The IUPAC name of [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea (CID 131859994) is [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea.
What is the SMILES notation for [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea?
The canonical SMILES for [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea is CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(N)=S.
What is the InChIKey of [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea?
The InChIKey is YRHMFELWQFBOTP-FHLDBLRDSA-N. The full InChI is InChI=1S/C16H21Cl2N3S/c1-2-3-4-5-6-13(20-21-16(19)22)9-7-12-8-10-14(17)15(18)11-12/h7-11H,2-6H2,1H3,(H3,19,21,22)/b9-7+,20-13?.
What are the key properties of [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea?
[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea has a molecular weight of 358.34 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea is sourced from PubChem (CID 131859994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).