1-butyl-3-(carbamothioylamino)urea

C6H14N4OS — CID 91691197

IUPAC1-butyl-3-(carbamothioylamino)urea
SMILESCCCCNC(=O)NNC(N)=S
InChIInChI=1S/C6H14N4OS/c1-2-3-4-8-6(11)10-9-5(7)12/h2-4H2,1H3,(H3,7,9,12)(H2,8,10,11)
InChIKeyIFZUSPSOYUBBAT-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.17
Rot. Bonds3

About 1-butyl-3-(carbamothioylamino)urea

1-butyl-3-(carbamothioylamino)urea (PubChem CID 91691197) has the molecular formula C6H14N4OS and a molecular weight of 190.27 g/mol. Its IUPAC name is 1-butyl-3-(carbamothioylamino)urea.

Molecular Properties

Compound Name1-butyl-3-(carbamothioylamino)urea
PubChem CID91691197
Molecular FormulaC6H14N4OS
Molecular Weight190.27 g/mol
Exact Mass190.09
IUPAC Name1-butyl-3-(carbamothioylamino)urea
SMILESCCCCNC(=O)NNC(N)=S
InChIInChI=1S/C6H14N4OS/c1-2-3-4-8-6(11)10-9-5(7)12/h2-4H2,1H3,(H3,7,9,12)(H2,8,10,11)
InChIKeyIFZUSPSOYUBBAT-UHFFFAOYSA-N
XLogP-0.17
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.17
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

3-Amino-1-propylurea
CID 12676227
2-(Propylcarbamothioyl)hydrazine-1-carboxamide
CID 4682802
(Ethylcarbamothioylamino)urea
CID 3981044
(Butylcarbamothioylamino)urea
CID 15496674
1-Butyl-3-(dimethylamino)urea
CID 4617220
2-(Pentylcarbamothioyl)hydrazine-1-carboxamide
CID 3705847
2-[(Propan-2-yl)carbamothioyl]hydrazine-1-carboxamide
CID 3928499
3-Amino-1-butylurea
CID 12676228
1-Amino-3-butylurea;hydrochloride
CID 12676229
1-Amino-3-[4-(hydrazinecarbonylamino)butyl]urea
CID 14720988
1-Amino-3-pentylurea
CID 21721286
1-Butyl-3-(ethylamino)urea
CID 22381224

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(carbamothioylamino)urea?
The IUPAC name of 1-butyl-3-(carbamothioylamino)urea (CID 91691197) is 1-butyl-3-(carbamothioylamino)urea.
What is the SMILES notation for 1-butyl-3-(carbamothioylamino)urea?
The canonical SMILES for 1-butyl-3-(carbamothioylamino)urea is CCCCNC(=O)NNC(N)=S.
What is the InChIKey of 1-butyl-3-(carbamothioylamino)urea?
The InChIKey is IFZUSPSOYUBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4OS/c1-2-3-4-8-6(11)10-9-5(7)12/h2-4H2,1H3,(H3,7,9,12)(H2,8,10,11).
What are the key properties of 1-butyl-3-(carbamothioylamino)urea?
1-butyl-3-(carbamothioylamino)urea has a molecular weight of 190.27 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(carbamothioylamino)urea is sourced from PubChem (CID 91691197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).