1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea

C12H24N6O2S2 — CID 3524813

IUPAC1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)C(=O)NNC(=S)NCCCC
InChIInChI=1S/C12H24N6O2S2/c1-3-5-7-13-11(21)17-15-9(19)10(20)16-18-12(22)14-8-6-4-2/h3-8H2,1-2H3,(H,15,19)(H,16,20)(H2,13,17,21)(H2,14,18,22)
InChIKeyLSLQCIORFNFONF-UHFFFAOYSA-N
MW348.50 g/mol
LogP-0.42
Rot. Bonds6

About 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea

1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea (PubChem CID 3524813) has the molecular formula C12H24N6O2S2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
PubChem CID3524813
Molecular FormulaC12H24N6O2S2
Molecular Weight348.50 g/mol
Exact Mass348.14
IUPAC Name1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)C(=O)NNC(=S)NCCCC
InChIInChI=1S/C12H24N6O2S2/c1-3-5-7-13-11(21)17-15-9(19)10(20)16-18-12(22)14-8-6-4-2/h3-8H2,1-2H3,(H,15,19)(H,16,20)(H2,13,17,21)(H2,14,18,22)
InChIKeyLSLQCIORFNFONF-UHFFFAOYSA-N
XLogP-0.42
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-acetyl-N-propylhydrazinecarbothioamide
CID 17370768
1-Ethyl-3-[[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 2349980
1-Cyclopropyl-3-[[2-[2-(cyclopropylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 7942871
2-butanoyl-N-propylhydrazinecarbothioamide
CID 17372093
1-Acetamido-3-butylthiourea
CID 15917368
1-Butyl-3-(2-oxobutanoylamino)thiourea
CID 140331885
carbamoyl-N-{[(octylamino)thioxomethyl]amino}carboxamide
CID 3569937
N-{[(ethylamino)thioxomethyl]amino}-N'-{[(ethylamino)thioxomethyl]amino}propan e-1,3-diamide
CID 14510677
1-(Butanoylamino)-3-butylthiourea
CID 15917372
[2-[2-(Ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 102208536
1-Acetamido-3-pentylthiourea
CID 174853820

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea (CID 3524813) is 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea is CCCCNC(=S)NNC(=O)C(=O)NNC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
The InChIKey is LSLQCIORFNFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O2S2/c1-3-5-7-13-11(21)17-15-9(19)10(20)16-18-12(22)14-8-6-4-2/h3-8H2,1-2H3,(H,15,19)(H,16,20)(H2,13,17,21)(H2,14,18,22).
What are the key properties of 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea?
1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea has a molecular weight of 348.50 g/mol, XLogP of -0.42, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-[2-(butylcarbamothioyl)hydrazinyl]-2-oxoacetyl]amino]thiourea is sourced from PubChem (CID 3524813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).