[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea

C14H30N4OS — CID 54572137

IUPAC[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea
SMILESCCCCCC(C)(C)SCCCC/N=C(\N)NC(N)=O
InChIInChI=1S/C14H30N4OS/c1-4-5-6-9-14(2,3)20-11-8-7-10-17-12(15)18-13(16)19/h4-11H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyZYAVSMJBXFRMPK-UHFFFAOYSA-N
MW302.49 g/mol
LogP2.84
Rot. Bonds10

About [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea

[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea (PubChem CID 54572137) has the molecular formula C14H30N4OS and a molecular weight of 302.49 g/mol. Its IUPAC name is [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea.

Molecular Properties

Compound Name[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea
PubChem CID54572137
Molecular FormulaC14H30N4OS
Molecular Weight302.49 g/mol
Exact Mass302.21
IUPAC Name[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea
SMILESCCCCCC(C)(C)SCCCC/N=C(\N)NC(N)=O
InChIInChI=1S/C14H30N4OS/c1-4-5-6-9-14(2,3)20-11-8-7-10-17-12(15)18-13(16)19/h4-11H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyZYAVSMJBXFRMPK-UHFFFAOYSA-N
XLogP2.84
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea?
The IUPAC name of [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea (CID 54572137) is [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea.
What is the SMILES notation for [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea?
The canonical SMILES for [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea is CCCCCC(C)(C)SCCCC/N=C(\N)NC(N)=O.
What is the InChIKey of [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea?
The InChIKey is ZYAVSMJBXFRMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4OS/c1-4-5-6-9-14(2,3)20-11-8-7-10-17-12(15)18-13(16)19/h4-11H2,1-3H3,(H5,15,16,17,18,19).
What are the key properties of [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea?
[N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea has a molecular weight of 302.49 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[4-(2-methylheptan-2-ylsulfanyl)butyl]carbamimidoyl]urea is sourced from PubChem (CID 54572137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).