1-butyl-1-[butyl(carbamothioyl)amino]thiourea

C10H22N4S2 — CID 57056729

IUPAC1-butyl-1-[butyl(carbamothioyl)amino]thiourea
SMILESCCCCN(C(N)=S)N(CCCC)C(N)=S
InChIInChI=1S/C10H22N4S2/c1-3-5-7-13(9(11)15)14(10(12)16)8-6-4-2/h3-8H2,1-2H3,(H2,11,15)(H2,12,16)
InChIKeyYUMCBIKKKHFYOX-UHFFFAOYSA-N
MW262.45 g/mol
LogP1.59
Rot. Bonds6

About 1-butyl-1-[butyl(carbamothioyl)amino]thiourea

1-butyl-1-[butyl(carbamothioyl)amino]thiourea (PubChem CID 57056729) has the molecular formula C10H22N4S2 and a molecular weight of 262.45 g/mol. Its IUPAC name is 1-butyl-1-[butyl(carbamothioyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-1-[butyl(carbamothioyl)amino]thiourea
PubChem CID57056729
Molecular FormulaC10H22N4S2
Molecular Weight262.45 g/mol
Exact Mass262.13
IUPAC Name1-butyl-1-[butyl(carbamothioyl)amino]thiourea
SMILESCCCCN(C(N)=S)N(CCCC)C(N)=S
InChIInChI=1S/C10H22N4S2/c1-3-5-7-13(9(11)15)14(10(12)16)8-6-4-2/h3-8H2,1-2H3,(H2,11,15)(H2,12,16)
InChIKeyYUMCBIKKKHFYOX-UHFFFAOYSA-N
XLogP1.59
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

1-[Carbamothioyl(ethyl)amino]-1-ethylthiourea
CID 21157249
1-[Carbamothioyl(ethyl)amino]-1-methylthiourea
CID 56977890
1-[3-(Diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 57044620
1-[Carbamothioyl(propyl)amino]-1-propylthiourea
CID 57311277
1-Azido-1-pentylthiourea
CID 87690632
1,3-Dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 87871224
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565
1,3-Dibutyl-1-[butyl(butylcarbamothioyl)amino]thiourea
CID 89998736
1-(Dimethylamino)-1-propylthiourea
CID 129715618
Amino-butyl-carbamothioyl-methylazanium
CID 20849954

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[butyl(carbamothioyl)amino]thiourea?
The IUPAC name of 1-butyl-1-[butyl(carbamothioyl)amino]thiourea (CID 57056729) is 1-butyl-1-[butyl(carbamothioyl)amino]thiourea.
What is the SMILES notation for 1-butyl-1-[butyl(carbamothioyl)amino]thiourea?
The canonical SMILES for 1-butyl-1-[butyl(carbamothioyl)amino]thiourea is CCCCN(C(N)=S)N(CCCC)C(N)=S.
What is the InChIKey of 1-butyl-1-[butyl(carbamothioyl)amino]thiourea?
The InChIKey is YUMCBIKKKHFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S2/c1-3-5-7-13(9(11)15)14(10(12)16)8-6-4-2/h3-8H2,1-2H3,(H2,11,15)(H2,12,16).
What are the key properties of 1-butyl-1-[butyl(carbamothioyl)amino]thiourea?
1-butyl-1-[butyl(carbamothioyl)amino]thiourea has a molecular weight of 262.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[butyl(carbamothioyl)amino]thiourea is sourced from PubChem (CID 57056729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).