1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea

C8H17N3OS — CID 62651279

IUPAC1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
SMILESCCNC(=O)NC(CC)CC(N)=S
InChIInChI=1S/C8H17N3OS/c1-3-6(5-7(9)13)11-8(12)10-4-2/h6H,3-5H2,1-2H3,(H2,9,13)(H2,10,11,12)
InChIKeyKHBOXEHVAZMGDM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.76
Rot. Bonds5

About 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea

1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea (PubChem CID 62651279) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
PubChem CID62651279
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
SMILESCCNC(=O)NC(CC)CC(N)=S
InChIInChI=1S/C8H17N3OS/c1-3-6(5-7(9)13)11-8(12)10-4-2/h6H,3-5H2,1-2H3,(H2,9,13)(H2,10,11,12)
InChIKeyKHBOXEHVAZMGDM-UHFFFAOYSA-N
XLogP0.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-3-yl)-2,6-dihydroxybenzamide
CID 107688701
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
CID 104519401
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methoxy-2-methylpropanamide
CID 103020409
1-(1-cyanobutan-2-yl)-3-ethylurea
CID 62647071
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602720
N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
CID 62651644
2-(ethylcarbamoylamino)propanamide
CID 115582785
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
methyl 2-(ethylcarbamoylamino)propanoate
CID 60980356
ethyl 3-(carbamothioylamino)pentanoate
CID 142892451

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea?
The IUPAC name of 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea (CID 62651279) is 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea.
What is the SMILES notation for 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea?
The canonical SMILES for 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea is CCNC(=O)NC(CC)CC(N)=S.
What is the InChIKey of 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea?
The InChIKey is KHBOXEHVAZMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-6(5-7(9)13)11-8(12)10-4-2/h6H,3-5H2,1-2H3,(H2,9,13)(H2,10,11,12).
What are the key properties of 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea?
1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea has a molecular weight of 203.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea is sourced from PubChem (CID 62651279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).