[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid

C18H25NS2 — CID 22152650

IUPAC[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid
SMILESCCC/C=C/C1CCC(c2ccc(NC(=S)S)cc2)CC1
InChIInChI=1S/C18H25NS2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)19-18(20)21/h4-5,10-15H,2-3,6-9H2,1H3,(H2,19,20,21)/b5-4+
InChIKeyDEIKNHQFJHJXKI-SNAWJCMRSA-N
MW319.54 g/mol
LogP5.94
Rot. Bonds5

About [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid

[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid (PubChem CID 22152650) has the molecular formula C18H25NS2 and a molecular weight of 319.54 g/mol. Its IUPAC name is [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid.

Molecular Properties

Compound Name[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid
PubChem CID22152650
Molecular FormulaC18H25NS2
Molecular Weight319.54 g/mol
Exact Mass319.14
IUPAC Name[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid
SMILESCCC/C=C/C1CCC(c2ccc(NC(=S)S)cc2)CC1
InChIInChI=1S/C18H25NS2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)19-18(20)21/h4-5,10-15H,2-3,6-9H2,1H3,(H2,19,20,21)/b5-4+
InChIKeyDEIKNHQFJHJXKI-SNAWJCMRSA-N
XLogP5.94
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.54
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
4-(4-pent-1-enylcyclohexyl)benzoic acid
CID 54142034
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-propylnaphthalene
CID 139863895
2-ethyl-6-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]naphthalene
CID 139862535
2-ethyl-6-[4-[(E)-pent-1-enyl]cyclohexyl]naphthalene
CID 139863616
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-pentylnaphthalene
CID 139864116
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid?
The IUPAC name of [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid (CID 22152650) is [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid.
What is the SMILES notation for [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid?
The canonical SMILES for [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid is CCC/C=C/C1CCC(c2ccc(NC(=S)S)cc2)CC1.
What is the InChIKey of [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid?
The InChIKey is DEIKNHQFJHJXKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H25NS2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)19-18(20)21/h4-5,10-15H,2-3,6-9H2,1H3,(H2,19,20,21)/b5-4+.
What are the key properties of [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid?
[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid has a molecular weight of 319.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid is sourced from PubChem (CID 22152650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).