(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C11H13ClN3S+ — CID 3509626

IUPAC(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1
InChIKeyWZMGBJWCOFZEMV-UHFFFAOYSA-O
MW254.77 g/mol
LogP0.40
Rot. Bonds4

About (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 3509626) has the molecular formula C11H13ClN3S+ and a molecular weight of 254.77 g/mol. Its IUPAC name is (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID3509626
Molecular FormulaC11H13ClN3S+
Molecular Weight254.77 g/mol
Exact Mass254.05
IUPAC Name(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1
InChIKeyWZMGBJWCOFZEMV-UHFFFAOYSA-O
XLogP0.40
TPSA38.03 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.77
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4121154
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
(4-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4194942
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
1-prop-2-enyl-3-(2,4,6-trichloroanilino)thiourea
CID 3251978
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
CID 5078182
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
CID 108784177
3,5-dichloro-N-(prop-2-enylcarbamothioyl)benzamide
CID 17133810
(4-fluorophenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652016
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
CID 100562867
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 3509626) is (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is WZMGBJWCOFZEMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClN3S/c1-2-7-13-11(16)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15,16)/p+1.
What are the key properties of (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 254.77 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 3509626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).