N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide

C19H30N4OS — CID 111677534

IUPACN-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H30N4OS/c1-3-20-19(21-13-7-10-18(24)23-16-11-12-16)22-14-15(2)25-17-8-5-4-6-9-17/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeySWAAQXDDZNEGPZ-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.78
Rot. Bonds10

About N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide (PubChem CID 111677534) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
PubChem CID111677534
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC NameN-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H30N4OS/c1-3-20-19(21-13-7-10-18(24)23-16-11-12-16)22-14-15(2)25-17-8-5-4-6-9-17/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeySWAAQXDDZNEGPZ-UHFFFAOYSA-N
XLogP2.78
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111011060
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
CID 111135367
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111991728
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide (CID 111677534) is N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide is CCN/C(=N\CC(C)Sc1ccccc1)NCCCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide?
The InChIKey is SWAAQXDDZNEGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-3-20-19(21-13-7-10-18(24)23-16-11-12-16)22-14-15(2)25-17-8-5-4-6-9-17/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide has a molecular weight of 362.54 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111677534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).