1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine

C14H21Cl2N5OS — CID 154120684

IUPAC1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(C(N)=NOCCCSc1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C14H21Cl2N5OS/c1-9(2)21(13(17)18)14(19)20-22-6-3-7-23-12-8-10(15)4-5-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H3,17,18)(H2,19,20)
InChIKeyJNCKRTGWNBMYFQ-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.33
Rot. Bonds7

About 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine

1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine (PubChem CID 154120684) has the molecular formula C14H21Cl2N5OS and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine
PubChem CID154120684
Molecular FormulaC14H21Cl2N5OS
Molecular Weight378.33 g/mol
Exact Mass377.08
IUPAC Name1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(C(N)=NOCCCSc1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C14H21Cl2N5OS/c1-9(2)21(13(17)18)14(19)20-22-6-3-7-23-12-8-10(15)4-5-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H3,17,18)(H2,19,20)
InChIKeyJNCKRTGWNBMYFQ-UHFFFAOYSA-N
XLogP3.33
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine?
The IUPAC name of 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine (CID 154120684) is 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine.
What is the SMILES notation for 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine?
The canonical SMILES for 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine is [H]/N=C(\N)N(C(N)=NOCCCSc1cc(Cl)ccc1Cl)C(C)C.
What is the InChIKey of 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine?
The InChIKey is JNCKRTGWNBMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N5OS/c1-9(2)21(13(17)18)14(19)20-22-6-3-7-23-12-8-10(15)4-5-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H3,17,18)(H2,19,20).
What are the key properties of 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine?
1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine has a molecular weight of 378.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]-1-propan-2-ylguanidine is sourced from PubChem (CID 154120684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).