1,3-diethyl-1-(propylcarbamothioylamino)thiourea

C9H20N4S2 — CID 170162809

IUPAC1,3-diethyl-1-(propylcarbamothioylamino)thiourea
SMILESCCCNC(=S)NN(CC)C(=S)NCC
InChIInChI=1S/C9H20N4S2/c1-4-7-11-8(14)12-13(6-3)9(15)10-5-2/h4-7H2,1-3H3,(H,10,15)(H2,11,12,14)
InChIKeyHCFJOCXCLDDKGW-UHFFFAOYSA-N
MW248.42 g/mol
LogP0.99
Rot. Bonds4

About 1,3-diethyl-1-(propylcarbamothioylamino)thiourea

1,3-diethyl-1-(propylcarbamothioylamino)thiourea (PubChem CID 170162809) has the molecular formula C9H20N4S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 1,3-diethyl-1-(propylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1,3-diethyl-1-(propylcarbamothioylamino)thiourea
PubChem CID170162809
Molecular FormulaC9H20N4S2
Molecular Weight248.42 g/mol
Exact Mass248.11
IUPAC Name1,3-diethyl-1-(propylcarbamothioylamino)thiourea
SMILESCCCNC(=S)NN(CC)C(=S)NCC
InChIInChI=1S/C9H20N4S2/c1-4-7-11-8(14)12-13(6-3)9(15)10-5-2/h4-7H2,1-3H3,(H,10,15)(H2,11,12,14)
InChIKeyHCFJOCXCLDDKGW-UHFFFAOYSA-N
XLogP0.99
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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,N'-dibutylhydrazine-1,2-dicarbothioamide
CID 5386096
N-butylhydrazine-1,2-dicarbothioamide
CID 12421602
1-ethyl-N1-methylhydrazine-1,2-dicarbothioamide
CID 91723146
1-Amino-3-[3-(diethylamino)propyl]thiourea
CID 10330564
1-(Carbamothioylamino)-3-propylthiourea
CID 14566157
1,3-Dibutyl-1-(carbamothioylamino)thiourea
CID 57075084
1-Pentyl-1-(pentylcarbamothioylamino)thiourea
CID 57207785
1,3-Dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 87871224
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565
1-[(Carbamothioylamino)-ethylamino]-3-ethylthiourea
CID 88092253
1,3-Dibutyl-1-[butyl(butylcarbamothioyl)amino]thiourea
CID 89998736
1,3-Diethyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 89998811

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-(propylcarbamothioylamino)thiourea?
The IUPAC name of 1,3-diethyl-1-(propylcarbamothioylamino)thiourea (CID 170162809) is 1,3-diethyl-1-(propylcarbamothioylamino)thiourea.
What is the SMILES notation for 1,3-diethyl-1-(propylcarbamothioylamino)thiourea?
The canonical SMILES for 1,3-diethyl-1-(propylcarbamothioylamino)thiourea is CCCNC(=S)NN(CC)C(=S)NCC.
What is the InChIKey of 1,3-diethyl-1-(propylcarbamothioylamino)thiourea?
The InChIKey is HCFJOCXCLDDKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S2/c1-4-7-11-8(14)12-13(6-3)9(15)10-5-2/h4-7H2,1-3H3,(H,10,15)(H2,11,12,14).
What are the key properties of 1,3-diethyl-1-(propylcarbamothioylamino)thiourea?
1,3-diethyl-1-(propylcarbamothioylamino)thiourea has a molecular weight of 248.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-(propylcarbamothioylamino)thiourea is sourced from PubChem (CID 170162809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).