1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea

C14H30N4S2 — CID 87871224

IUPAC1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
SMILESCCCCNC(=S)N(CCCC)N(CC)C(=S)NCC
InChIInChI=1S/C14H30N4S2/c1-5-9-11-16-14(20)18(12-10-6-2)17(8-4)13(19)15-7-3/h5-12H2,1-4H3,(H,15,19)(H,16,20)
InChIKeyRACMJKYNUNFKOW-UHFFFAOYSA-N
MW318.56 g/mol
LogP2.89
Rot. Bonds8

About 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea

1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea (PubChem CID 87871224) has the molecular formula C14H30N4S2 and a molecular weight of 318.56 g/mol. Its IUPAC name is 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea.

Molecular Properties

Compound Name1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
PubChem CID87871224
Molecular FormulaC14H30N4S2
Molecular Weight318.56 g/mol
Exact Mass318.19
IUPAC Name1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
SMILESCCCCNC(=S)N(CCCC)N(CC)C(=S)NCC
InChIInChI=1S/C14H30N4S2/c1-5-9-11-16-14(20)18(12-10-6-2)17(8-4)13(19)15-7-3/h5-12H2,1-4H3,(H,15,19)(H,16,20)
InChIKeyRACMJKYNUNFKOW-UHFFFAOYSA-N
XLogP2.89
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
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'}

Analyze 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-Dibutylthiourea
CID 2723622
N,N'-dibutylhydrazine-1,2-dicarbothioamide
CID 5386096
1-Ethyl-3-[3-(ethylcarbamothioylamino)propyl]thiourea
CID 12219437
1,3-Dimethyl-1-[4-[methyl(methylcarbamothioyl)amino]butyl]thiourea
CID 5162306
1-Butyl-3-propylthiourea
CID 12725926
1,3-Dibutyl-1-(dibutylamino)thiourea
CID 20549671
1,3-Bis[1-(dimethylamino)butyl]thiourea
CID 20555364
1,3-Bis[4-(dimethylamino)butyl]thiourea
CID 53725274
1-[3-(Diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 57044620
1-Butyl-1-[butyl(carbamothioyl)amino]thiourea
CID 57056729
1,3-Dibutyl-1-(carbamothioylamino)thiourea
CID 57075084
1-Pentyl-1-(pentylcarbamothioylamino)thiourea
CID 57207785

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea?
The IUPAC name of 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea (CID 87871224) is 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea.
What is the SMILES notation for 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea?
The canonical SMILES for 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea is CCCCNC(=S)N(CCCC)N(CC)C(=S)NCC.
What is the InChIKey of 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea?
The InChIKey is RACMJKYNUNFKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4S2/c1-5-9-11-16-14(20)18(12-10-6-2)17(8-4)13(19)15-7-3/h5-12H2,1-4H3,(H,15,19)(H,16,20).
What are the key properties of 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea?
1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea has a molecular weight of 318.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea is sourced from PubChem (CID 87871224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).