(propan-2-ylcarbamothioylamino)urea

C5H12N4OS — CID 3928499

IUPAC(propan-2-ylcarbamothioylamino)urea
SMILESCC(C)NC(=S)NNC(N)=O
InChIInChI=1S/C5H12N4OS/c1-3(2)7-5(11)9-8-4(6)10/h3H,1-2H3,(H3,6,8,10)(H2,7,9,11)
InChIKeySZKUMMZSFYRGKC-UHFFFAOYSA-N
MW176.25 g/mol
LogP-0.56
Rot. Bonds1

About (propan-2-ylcarbamothioylamino)urea

(propan-2-ylcarbamothioylamino)urea (PubChem CID 3928499) has the molecular formula C5H12N4OS and a molecular weight of 176.25 g/mol. Its IUPAC name is (propan-2-ylcarbamothioylamino)urea.

Molecular Properties

Compound Name(propan-2-ylcarbamothioylamino)urea
PubChem CID3928499
Molecular FormulaC5H12N4OS
Molecular Weight176.25 g/mol
Exact Mass176.07
IUPAC Name(propan-2-ylcarbamothioylamino)urea
SMILESCC(C)NC(=S)NNC(N)=O
InChIInChI=1S/C5H12N4OS/c1-3(2)7-5(11)9-8-4(6)10/h3H,1-2H3,(H3,6,8,10)(H2,7,9,11)
InChIKeySZKUMMZSFYRGKC-UHFFFAOYSA-N
XLogP-0.56
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Isopropyl-3-thiosemicarbazide
CID 1809376
2-(Propylcarbamothioyl)hydrazine-1-carboxamide
CID 4682802
ST50846134
CID 4026713
(Ethylcarbamothioylamino)urea
CID 3981044
(Butylcarbamothioylamino)urea
CID 15496674
2-(Pentylcarbamothioyl)hydrazine-1-carboxamide
CID 3705847
N-butyl-2-carbamothioylhydrazinecarboxamide
CID 91691197
2-Acetyl-N-isopropylhydrazinecarbothioamide
CID 11535652
1-(Carbamothioylamino)-3-propan-2-ylthiourea
CID 20226480
1-(2-Methylhydrazinyl)-3-propan-2-ylurea
CID 21400321
1-Methyl-3-(propan-2-ylcarbamothioylamino)thiourea
CID 23460796
1-(Methylamino)-3-propan-2-ylthiourea
CID 137809277

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylcarbamothioylamino)urea?
The IUPAC name of (propan-2-ylcarbamothioylamino)urea (CID 3928499) is (propan-2-ylcarbamothioylamino)urea.
What is the SMILES notation for (propan-2-ylcarbamothioylamino)urea?
The canonical SMILES for (propan-2-ylcarbamothioylamino)urea is CC(C)NC(=S)NNC(N)=O.
What is the InChIKey of (propan-2-ylcarbamothioylamino)urea?
The InChIKey is SZKUMMZSFYRGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4OS/c1-3(2)7-5(11)9-8-4(6)10/h3H,1-2H3,(H3,6,8,10)(H2,7,9,11).
What are the key properties of (propan-2-ylcarbamothioylamino)urea?
(propan-2-ylcarbamothioylamino)urea has a molecular weight of 176.25 g/mol, XLogP of -0.56, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylcarbamothioylamino)urea is sourced from PubChem (CID 3928499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).