1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea

C12H26N4OS — CID 21414748

IUPAC1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea
SMILESCCCCCCCSCCCNC(=O)N=C(N)N
InChIInChI=1S/C12H26N4OS/c1-2-3-4-5-6-9-18-10-7-8-15-12(17)16-11(13)14/h2-10H2,1H3,(H5,13,14,15,16,17)
InChIKeyAWIAKDUYIARMJZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.06
Rot. Bonds10

About 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea

1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea (PubChem CID 21414748) has the molecular formula C12H26N4OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea
PubChem CID21414748
Molecular FormulaC12H26N4OS
Molecular Weight274.43 g/mol
Exact Mass274.18
IUPAC Name1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea
SMILESCCCCCCCSCCCNC(=O)N=C(N)N
InChIInChI=1S/C12H26N4OS/c1-2-3-4-5-6-9-18-10-7-8-15-12(17)16-11(13)14/h2-10H2,1H3,(H5,13,14,15,16,17)
InChIKeyAWIAKDUYIARMJZ-UHFFFAOYSA-N
XLogP2.06
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(diaminomethylidene)-3-(3-undecoxypropyl)urea;hydrochloride
CID 21414680
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
3-octadecylsulfanylpropanamide
CID 21260142
N-butyl-2-octylsulfanylacetamide
CID 4583267
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea (CID 21414748) is 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea is CCCCCCCSCCCNC(=O)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea?
The InChIKey is AWIAKDUYIARMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS/c1-2-3-4-5-6-9-18-10-7-8-15-12(17)16-11(13)14/h2-10H2,1H3,(H5,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea?
1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea has a molecular weight of 274.43 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(3-heptylsulfanylpropyl)urea is sourced from PubChem (CID 21414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).