1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea

C12H27N5S2 — CID 88822084

IUPAC1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)N(C(=S)NC(=S)N(C)C)N(CC)CC
InChIInChI=1S/C12H27N5S2/c1-7-15(8-2)17(16(9-3)10-4)12(19)13-11(18)14(5)6/h7-10H2,1-6H3,(H,13,18,19)
InChIKeyLRCQIFJZXWNSDB-UHFFFAOYSA-N
MW305.52 g/mol
LogP1.52
Rot. Bonds6

About 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea

1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea (PubChem CID 88822084) has the molecular formula C12H27N5S2 and a molecular weight of 305.52 g/mol. Its IUPAC name is 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
PubChem CID88822084
Molecular FormulaC12H27N5S2
Molecular Weight305.52 g/mol
Exact Mass305.17
IUPAC Name1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)N(C(=S)NC(=S)N(C)C)N(CC)CC
InChIInChI=1S/C12H27N5S2/c1-7-15(8-2)17(16(9-3)10-4)12(19)13-11(18)14(5)6/h7-10H2,1-6H3,(H,13,18,19)
InChIKeyLRCQIFJZXWNSDB-UHFFFAOYSA-N
XLogP1.52
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea?
The IUPAC name of 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea (CID 88822084) is 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea.
What is the SMILES notation for 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea?
The canonical SMILES for 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea is CCN(CC)N(C(=S)NC(=S)N(C)C)N(CC)CC.
What is the InChIKey of 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea?
The InChIKey is LRCQIFJZXWNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5S2/c1-7-15(8-2)17(16(9-3)10-4)12(19)13-11(18)14(5)6/h7-10H2,1-6H3,(H,13,18,19).
What are the key properties of 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea?
1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea has a molecular weight of 305.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea is sourced from PubChem (CID 88822084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).