4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide

C18H19ClN6OS — CID 18770618

IUPAC4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
SMILESCSCCC(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN6OS/c1-27-10-8-16(24-17(26)13-4-6-14(19)7-5-13)25-18(22-12-20)23-15-3-2-9-21-11-15/h2-7,9,11,16H,8,10H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyBXZRDBSKJUZSFC-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.08
Rot. Bonds7

About 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide (PubChem CID 18770618) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
PubChem CID18770618
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC Name4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
SMILESCSCCC(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN6OS/c1-27-10-8-16(24-17(26)13-4-6-14(19)7-5-13)25-18(22-12-20)23-15-3-2-9-21-11-15/h2-7,9,11,16H,8,10H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyBXZRDBSKJUZSFC-UHFFFAOYSA-N
XLogP3.08
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide (CID 18770618) is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide is CSCCC(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide?
The InChIKey is BXZRDBSKJUZSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c1-27-10-8-16(24-17(26)13-4-6-14(19)7-5-13)25-18(22-12-20)23-15-3-2-9-21-11-15/h2-7,9,11,16H,8,10H2,1H3,(H,24,26)(H2,22,23,25).
What are the key properties of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide?
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide has a molecular weight of 402.91 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide is sourced from PubChem (CID 18770618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).