(pentylcarbamothioylamino)urea

C7H16N4OS — CID 3705847

IUPAC(pentylcarbamothioylamino)urea
SMILESCCCCCNC(=S)NNC(N)=O
InChIInChI=1S/C7H16N4OS/c1-2-3-4-5-9-7(13)11-10-6(8)12/h2-5H2,1H3,(H3,8,10,12)(H2,9,11,13)
InChIKeyXLSNEBSBHYHNNC-UHFFFAOYSA-N
MW204.30 g/mol
LogP0.22
Rot. Bonds4

About (pentylcarbamothioylamino)urea

(pentylcarbamothioylamino)urea (PubChem CID 3705847) has the molecular formula C7H16N4OS and a molecular weight of 204.30 g/mol. Its IUPAC name is (pentylcarbamothioylamino)urea.

Molecular Properties

Compound Name(pentylcarbamothioylamino)urea
PubChem CID3705847
Molecular FormulaC7H16N4OS
Molecular Weight204.30 g/mol
Exact Mass204.10
IUPAC Name(pentylcarbamothioylamino)urea
SMILESCCCCCNC(=S)NNC(N)=O
InChIInChI=1S/C7H16N4OS/c1-2-3-4-5-9-7(13)11-10-6(8)12/h2-5H2,1H3,(H3,8,10,12)(H2,9,11,13)
InChIKeyXLSNEBSBHYHNNC-UHFFFAOYSA-N
XLogP0.22
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
pentylurea;hydrate
CID 172845599
1-butyl-3-heptylthiourea
CID 19650868
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-amino-3-decylthiourea
CID 4614128
pentylthiourea;hydrochloride
CID 87769181
N,N'-diheptyloxamide
CID 3417538
1-dodecyl-3-methylthiourea
CID 5151745
2-(butylcarbamothioylamino)ethyl acetate
CID 176996768
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158

Frequently Asked Questions

What is the IUPAC name of (pentylcarbamothioylamino)urea?
The IUPAC name of (pentylcarbamothioylamino)urea (CID 3705847) is (pentylcarbamothioylamino)urea.
What is the SMILES notation for (pentylcarbamothioylamino)urea?
The canonical SMILES for (pentylcarbamothioylamino)urea is CCCCCNC(=S)NNC(N)=O.
What is the InChIKey of (pentylcarbamothioylamino)urea?
The InChIKey is XLSNEBSBHYHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4OS/c1-2-3-4-5-9-7(13)11-10-6(8)12/h2-5H2,1H3,(H3,8,10,12)(H2,9,11,13).
What are the key properties of (pentylcarbamothioylamino)urea?
(pentylcarbamothioylamino)urea has a molecular weight of 204.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (pentylcarbamothioylamino)urea is sourced from PubChem (CID 3705847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).