1,3-dibutyl-1-(carbamothioylamino)thiourea

C10H22N4S2 — CID 57075084

IUPAC1,3-dibutyl-1-(carbamothioylamino)thiourea
SMILESCCCCNC(=S)N(CCCC)NC(N)=S
InChIInChI=1S/C10H22N4S2/c1-3-5-7-12-10(16)14(8-6-4-2)13-9(11)15/h3-8H2,1-2H3,(H,12,16)(H3,11,13,15)
InChIKeyBPNSTEIXKDDEQH-UHFFFAOYSA-N
MW262.45 g/mol
LogP1.51
Rot. Bonds6

About 1,3-dibutyl-1-(carbamothioylamino)thiourea

1,3-dibutyl-1-(carbamothioylamino)thiourea (PubChem CID 57075084) has the molecular formula C10H22N4S2 and a molecular weight of 262.45 g/mol. Its IUPAC name is 1,3-dibutyl-1-(carbamothioylamino)thiourea.

Molecular Properties

Compound Name1,3-dibutyl-1-(carbamothioylamino)thiourea
PubChem CID57075084
Molecular FormulaC10H22N4S2
Molecular Weight262.45 g/mol
Exact Mass262.13
IUPAC Name1,3-dibutyl-1-(carbamothioylamino)thiourea
SMILESCCCCNC(=S)N(CCCC)NC(N)=S
InChIInChI=1S/C10H22N4S2/c1-3-5-7-12-10(16)14(8-6-4-2)13-9(11)15/h3-8H2,1-2H3,(H,12,16)(H3,11,13,15)
InChIKeyBPNSTEIXKDDEQH-UHFFFAOYSA-N
XLogP1.51
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-(carbamothioylamino)thiourea?
The IUPAC name of 1,3-dibutyl-1-(carbamothioylamino)thiourea (CID 57075084) is 1,3-dibutyl-1-(carbamothioylamino)thiourea.
What is the SMILES notation for 1,3-dibutyl-1-(carbamothioylamino)thiourea?
The canonical SMILES for 1,3-dibutyl-1-(carbamothioylamino)thiourea is CCCCNC(=S)N(CCCC)NC(N)=S.
What is the InChIKey of 1,3-dibutyl-1-(carbamothioylamino)thiourea?
The InChIKey is BPNSTEIXKDDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S2/c1-3-5-7-12-10(16)14(8-6-4-2)13-9(11)15/h3-8H2,1-2H3,(H,12,16)(H3,11,13,15).
What are the key properties of 1,3-dibutyl-1-(carbamothioylamino)thiourea?
1,3-dibutyl-1-(carbamothioylamino)thiourea has a molecular weight of 262.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-(carbamothioylamino)thiourea is sourced from PubChem (CID 57075084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).