1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine

C14H21ClN8S — CID 54216108

IUPAC1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncccc1Cl
InChIInChI=1S/C14H21ClN8S/c1-18-14(23-10-16)22-6-5-20-13(17)21-7-8-24-9-12-11(15)3-2-4-19-12/h2-4H,5-9H2,1H3,(H3,17,20,21)(H2,18,22,23)
InChIKeyPZHCFVWYXYAPQK-UHFFFAOYSA-N
MW368.90 g/mol
LogP0.52
Rot. Bonds8

About 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine

1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine (PubChem CID 54216108) has the molecular formula C14H21ClN8S and a molecular weight of 368.90 g/mol. Its IUPAC name is 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
PubChem CID54216108
Molecular FormulaC14H21ClN8S
Molecular Weight368.90 g/mol
Exact Mass368.13
IUPAC Name1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncccc1Cl
InChIInChI=1S/C14H21ClN8S/c1-18-14(23-10-16)22-6-5-20-13(17)21-7-8-24-9-12-11(15)3-2-4-19-12/h2-4H,5-9H2,1H3,(H3,17,20,21)(H2,18,22,23)
InChIKeyPZHCFVWYXYAPQK-UHFFFAOYSA-N
XLogP0.52
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.90
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine (CID 54216108) is 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncccc1Cl.
What is the InChIKey of 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine?
The InChIKey is PZHCFVWYXYAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN8S/c1-18-14(23-10-16)22-6-5-20-13(17)21-7-8-24-9-12-11(15)3-2-4-19-12/h2-4H,5-9H2,1H3,(H3,17,20,21)(H2,18,22,23).
What are the key properties of 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine?
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine has a molecular weight of 368.90 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 54216108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).