1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane

C17H24N4OS2 — CID 144838377

IUPAC1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane
SMILESC.NNC(=O)N(N)c1cccc(C2CCC2)c1SCc1cccs1
InChIInChI=1S/C16H20N4OS2.CH4/c17-19-16(21)20(18)14-8-2-7-13(11-4-1-5-11)15(14)23-10-12-6-3-9-22-12;/h2-3,6-9,11H,1,4-5,10,17-18H2,(H,19,21);1H4
InChIKeyHQVGTUUFDLBYRE-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.21
Rot. Bonds5

About 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane

1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane (PubChem CID 144838377) has the molecular formula C17H24N4OS2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane
PubChem CID144838377
Molecular FormulaC17H24N4OS2
Molecular Weight364.54 g/mol
Exact Mass364.14
IUPAC Name1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane
SMILESC.NNC(=O)N(N)c1cccc(C2CCC2)c1SCc1cccs1
InChIInChI=1S/C16H20N4OS2.CH4/c17-19-16(21)20(18)14-8-2-7-13(11-4-1-5-11)15(14)23-10-12-6-3-9-22-12;/h2-3,6-9,11H,1,4-5,10,17-18H2,(H,19,21);1H4
InChIKeyHQVGTUUFDLBYRE-UHFFFAOYSA-N
XLogP4.21
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
CID 144838611
1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea
CID 144838717
2-(cyclopentylsulfanylmethyl)thiophene
CID 130677399
4-(thiophen-2-ylmethylsulfanyl)azetidin-2-one
CID 54187790
1-cyclopentyl-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 175237620
3-(thiophen-2-ylsulfanylmethyl)thiophene-2-carbohydrazide
CID 63639235
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
CID 7993088
2-amino-N-(2-thiophen-2-ylethyl)cyclopentane-1-carboxamide
CID 64816964
N'-(2-thiophen-2-ylethyl)oxamide
CID 115192053
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
N-(2-aminocyclopentyl)-2-thiophen-2-ylacetamide
CID 63251271
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane?
The IUPAC name of 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane (CID 144838377) is 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane.
What is the SMILES notation for 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane?
The canonical SMILES for 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane is C.NNC(=O)N(N)c1cccc(C2CCC2)c1SCc1cccs1.
What is the InChIKey of 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane?
The InChIKey is HQVGTUUFDLBYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2.CH4/c17-19-16(21)20(18)14-8-2-7-13(11-4-1-5-11)15(14)23-10-12-6-3-9-22-12;/h2-3,6-9,11H,1,4-5,10,17-18H2,(H,19,21);1H4.
What are the key properties of 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane?
1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane has a molecular weight of 364.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane is sourced from PubChem (CID 144838377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).