(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide

C7H11ClN4S — CID 144541719

IUPAC(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide
SMILESC=NC(=N\SCCl)/C(N)=C/C=C\N
InChIInChI=1S/C7H11ClN4S/c1-11-7(12-13-5-8)6(10)3-2-4-9/h2-4H,1,5,9-10H2/b4-2-,6-3-,12-7-
InChIKeyXKLITPSSHRXDPM-SGVPHJFASA-N
MW218.71 g/mol
LogP1.25
Rot. Bonds4

About (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide

(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide (PubChem CID 144541719) has the molecular formula C7H11ClN4S and a molecular weight of 218.71 g/mol. Its IUPAC name is (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide
PubChem CID144541719
Molecular FormulaC7H11ClN4S
Molecular Weight218.71 g/mol
Exact Mass218.04
IUPAC Name(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide
SMILESC=NC(=N\SCCl)/C(N)=C/C=C\N
InChIInChI=1S/C7H11ClN4S/c1-11-7(12-13-5-8)6(10)3-2-4-9/h2-4H,1,5,9-10H2/b4-2-,6-3-,12-7-
InChIKeyXKLITPSSHRXDPM-SGVPHJFASA-N
XLogP1.25
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
CID 169189998
(3Z)-buta-1,3-diene-1,1,4-triamine;ethane
CID 144743431
CID 155693595
CID 155693595
(2Z,4E)-5-aminopenta-2,4-diene-2-thiol
CID 89363639
2-chloroethyl N-methylidenecarbamate
CID 55302938
4-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-4-fluoropiperidine-1-carbaldehyde
CID 167093310
(1E,3Z)-1-chloro-4-(methylideneamino)penta-1,3-dien-1-amine
CID 89064716
N-(aminomethylidene)-3-chloro-N'-propan-2-ylpropanimidamide
CID 123627875
N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide
CID 88578735
(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine
CID 129096112
(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
N-[(Z)-2-aminoethenyl]-2-(aminomethyl)prop-2-enimidoyl chloride
CID 89393019

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide?
The IUPAC name of (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide (CID 144541719) is (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide.
What is the SMILES notation for (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide?
The canonical SMILES for (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide is C=NC(=N\SCCl)/C(N)=C/C=C\N.
What is the InChIKey of (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide?
The InChIKey is XKLITPSSHRXDPM-SGVPHJFASA-N. The full InChI is InChI=1S/C7H11ClN4S/c1-11-7(12-13-5-8)6(10)3-2-4-9/h2-4H,1,5,9-10H2/b4-2-,6-3-,12-7-.
What are the key properties of (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide?
(2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide has a molecular weight of 218.71 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-diamino-N'-(chloromethylsulfanyl)-N-methylidenepenta-2,4-dienimidamide is sourced from PubChem (CID 144541719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).