1,3-diamino-1-(3-aminopropyl)thiourea

C4H13N5S — CID 144948972

IUPAC1,3-diamino-1-(3-aminopropyl)thiourea
SMILESNCCCN(N)C(=S)NN
InChIInChI=1S/C4H13N5S/c5-2-1-3-9(7)4(10)8-6/h1-3,5-7H2,(H,8,10)
InChIKeyNKRBXBNTFMIPNR-UHFFFAOYSA-N
MW163.25 g/mol
LogP-1.74
Rot. Bonds3

About 1,3-diamino-1-(3-aminopropyl)thiourea

1,3-diamino-1-(3-aminopropyl)thiourea (PubChem CID 144948972) has the molecular formula C4H13N5S and a molecular weight of 163.25 g/mol. Its IUPAC name is 1,3-diamino-1-(3-aminopropyl)thiourea.

Molecular Properties

Compound Name1,3-diamino-1-(3-aminopropyl)thiourea
PubChem CID144948972
Molecular FormulaC4H13N5S
Molecular Weight163.25 g/mol
Exact Mass163.09
IUPAC Name1,3-diamino-1-(3-aminopropyl)thiourea
SMILESNCCCN(N)C(=S)NN
InChIInChI=1S/C4H13N5S/c5-2-1-3-9(7)4(10)8-6/h1-3,5-7H2,(H,8,10)
InChIKeyNKRBXBNTFMIPNR-UHFFFAOYSA-N
XLogP-1.74
TPSA93.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-butylthiourea
CID 1810303
n-Propylhydrazinecarbothioamide
CID 1810736
Thiocarbamoylpyrazolidine
CID 15745300
N-butylhydrazine-1,2-dicarbothioamide
CID 12421602
3-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 10012455
1-(Carbamothioylamino)-3-propylthiourea
CID 14566157
1-(3-aminopropyl)-2H-tetrazole-5-thione
CID 15333026
[3-(Dimethylamino)propylamino]thiourea
CID 20184397
1-Ethyl-3-(ethylamino)thiourea
CID 20526150
1-Butyl-3-(methylamino)thiourea
CID 53765969
1-Methyl-3-(propylamino)thiourea
CID 55286481
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(3-aminopropyl)thiourea?
The IUPAC name of 1,3-diamino-1-(3-aminopropyl)thiourea (CID 144948972) is 1,3-diamino-1-(3-aminopropyl)thiourea.
What is the SMILES notation for 1,3-diamino-1-(3-aminopropyl)thiourea?
The canonical SMILES for 1,3-diamino-1-(3-aminopropyl)thiourea is NCCCN(N)C(=S)NN.
What is the InChIKey of 1,3-diamino-1-(3-aminopropyl)thiourea?
The InChIKey is NKRBXBNTFMIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N5S/c5-2-1-3-9(7)4(10)8-6/h1-3,5-7H2,(H,8,10).
What are the key properties of 1,3-diamino-1-(3-aminopropyl)thiourea?
1,3-diamino-1-(3-aminopropyl)thiourea has a molecular weight of 163.25 g/mol, XLogP of -1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(3-aminopropyl)thiourea is sourced from PubChem (CID 144948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).