1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea

C13H29N5S2 — CID 57044620

IUPAC1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)CCCN(C(=S)NC(=S)N(C)C)N(C)C
InChIInChI=1S/C13H29N5S2/c1-7-17(8-2)10-9-11-18(16(5)6)13(20)14-12(19)15(3)4/h7-11H2,1-6H3,(H,14,19,20)
InChIKeyVOAGYQZCJFCEMI-UHFFFAOYSA-N
MW319.54 g/mol
LogP1.22
Rot. Bonds7

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

1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea (PubChem CID 57044620) has the molecular formula C13H29N5S2 and a molecular weight of 319.54 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
PubChem CID57044620
Molecular FormulaC13H29N5S2
Molecular Weight319.54 g/mol
Exact Mass319.19
IUPAC Name1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
SMILESCCN(CC)CCCN(C(=S)NC(=S)N(C)C)N(C)C
InChIInChI=1S/C13H29N5S2/c1-7-17(8-2)10-9-11-18(16(5)6)13(20)14-12(19)15(3)4/h7-11H2,1-6H3,(H,14,19,20)
InChIKeyVOAGYQZCJFCEMI-UHFFFAOYSA-N
XLogP1.22
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 51.22
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'}

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Related Compounds

N-(dimethylcarbamothioyl)-2,3-dimethylpyrazolidine-1-carbothioamide
CID 56986642
1-(Diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea
CID 56988931
1-Butyl-1-[butyl(carbamothioyl)amino]thiourea
CID 57056729
N-(dimethylcarbamothioyl)-2-propylpyrazolidine-1-carbothioamide
CID 57074986
N-(dimethylcarbamothioyl)-2,5-dimethylpyrazolidine-1-carbothioamide
CID 57117951
1-[Carbamothioyl(propyl)amino]-1-propylthiourea
CID 57311277
1-Amino-1-[3-(diethylamino)propyl]thiourea
CID 87317226
1,3-Dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 87871224
1,1-Dimethyl-3-[methyl(pyrrolidin-1-yl)carbamothioyl]thiourea
CID 88822040
3-(Dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
CID 88822069
1,1-Bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 88822084
1-[3-(Dimethylamino)propyl]-3-(dimethylcarbamothioyl)-1-methylthiourea
CID 88822093

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea (CID 57044620) is 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea is CCN(CC)CCCN(C(=S)NC(=S)N(C)C)N(C)C.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea?
The InChIKey is VOAGYQZCJFCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5S2/c1-7-17(8-2)10-9-11-18(16(5)6)13(20)14-12(19)15(3)4/h7-11H2,1-6H3,(H,14,19,20).
What are the key properties of 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea?
1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea has a molecular weight of 319.54 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea is sourced from PubChem (CID 57044620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).