1-butyl-3-carbamothioylthiourea

C6H13N3S2 — CID 3033770

IUPAC1-butyl-3-carbamothioylthiourea
SMILESCCCCNC(=S)NC(N)=S
InChIInChI=1S/C6H13N3S2/c1-2-3-4-8-6(11)9-5(7)10/h2-4H2,1H3,(H4,7,8,9,10,11)
InChIKeyFJCKCUXTRPERIF-UHFFFAOYSA-N
MW191.32 g/mol
LogP0.49
Rot. Bonds3

About 1-butyl-3-carbamothioylthiourea

1-butyl-3-carbamothioylthiourea (PubChem CID 3033770) has the molecular formula C6H13N3S2 and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-butyl-3-carbamothioylthiourea.

Molecular Properties

Compound Name1-butyl-3-carbamothioylthiourea
PubChem CID3033770
Molecular FormulaC6H13N3S2
Molecular Weight191.32 g/mol
Exact Mass191.06
IUPAC Name1-butyl-3-carbamothioylthiourea
SMILESCCCCNC(=S)NC(N)=S
InChIInChI=1S/C6H13N3S2/c1-2-3-4-8-6(11)9-5(7)10/h2-4H2,1H3,(H4,7,8,9,10,11)
InChIKeyFJCKCUXTRPERIF-UHFFFAOYSA-N
XLogP0.49
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-carbamothioylthiourea?
The IUPAC name of 1-butyl-3-carbamothioylthiourea (CID 3033770) is 1-butyl-3-carbamothioylthiourea.
What is the SMILES notation for 1-butyl-3-carbamothioylthiourea?
The canonical SMILES for 1-butyl-3-carbamothioylthiourea is CCCCNC(=S)NC(N)=S.
What is the InChIKey of 1-butyl-3-carbamothioylthiourea?
The InChIKey is FJCKCUXTRPERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S2/c1-2-3-4-8-6(11)9-5(7)10/h2-4H2,1H3,(H4,7,8,9,10,11).
What are the key properties of 1-butyl-3-carbamothioylthiourea?
1-butyl-3-carbamothioylthiourea has a molecular weight of 191.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-carbamothioylthiourea is sourced from PubChem (CID 3033770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).