1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea

C12H27N5S2 — CID 56988931

IUPAC1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)N(CCN(C)C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C12H27N5S2/c1-7-16(8-2)17(10-9-14(3)4)12(19)13-11(18)15(5)6/h7-10H2,1-6H3,(H,13,18,19)
InChIKeyWKZFXCXPENXVDQ-UHFFFAOYSA-N
MW305.52 g/mol
LogP0.83
Rot. Bonds6

About 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea

1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea (PubChem CID 56988931) has the molecular formula C12H27N5S2 and a molecular weight of 305.52 g/mol. Its IUPAC name is 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea
PubChem CID56988931
Molecular FormulaC12H27N5S2
Molecular Weight305.52 g/mol
Exact Mass305.17
IUPAC Name1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)N(CCN(C)C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C12H27N5S2/c1-7-16(8-2)17(10-9-14(3)4)12(19)13-11(18)15(5)6/h7-10H2,1-6H3,(H,13,18,19)
InChIKeyWKZFXCXPENXVDQ-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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-(diethylamino)-1-[2-(dimethylamino)ethyl]-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-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea?
The IUPAC name of 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea (CID 56988931) is 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea.
What is the SMILES notation for 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea?
The canonical SMILES for 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea is CCN(CC)N(CCN(C)C)C(=S)NC(=S)N(C)C.
What is the InChIKey of 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea?
The InChIKey is WKZFXCXPENXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5S2/c1-7-16(8-2)17(10-9-14(3)4)12(19)13-11(18)15(5)6/h7-10H2,1-6H3,(H,13,18,19).
What are the key properties of 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea?
1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea has a molecular weight of 305.52 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea is sourced from PubChem (CID 56988931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).