1-ethyl-3-(3-hydroxypropylamino)thiourea

C6H15N3OS — CID 86100101

IUPAC1-ethyl-3-(3-hydroxypropylamino)thiourea
SMILESCCNC(=S)NNCCCO
InChIInChI=1S/C6H15N3OS/c1-2-7-6(11)9-8-4-3-5-10/h8,10H,2-5H2,1H3,(H2,7,9,11)
InChIKeyRIWBBWNJQHTJTL-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.64
Rot. Bonds5

About 1-ethyl-3-(3-hydroxypropylamino)thiourea

1-ethyl-3-(3-hydroxypropylamino)thiourea (PubChem CID 86100101) has the molecular formula C6H15N3OS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxypropylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxypropylamino)thiourea
PubChem CID86100101
Molecular FormulaC6H15N3OS
Molecular Weight177.27 g/mol
Exact Mass177.09
IUPAC Name1-ethyl-3-(3-hydroxypropylamino)thiourea
SMILESCCNC(=S)NNCCCO
InChIInChI=1S/C6H15N3OS/c1-2-7-6(11)9-8-4-3-5-10/h8,10H,2-5H2,1H3,(H2,7,9,11)
InChIKeyRIWBBWNJQHTJTL-UHFFFAOYSA-N
XLogP-0.64
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxypropylamino)thiourea?
The IUPAC name of 1-ethyl-3-(3-hydroxypropylamino)thiourea (CID 86100101) is 1-ethyl-3-(3-hydroxypropylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(3-hydroxypropylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(3-hydroxypropylamino)thiourea is CCNC(=S)NNCCCO.
What is the InChIKey of 1-ethyl-3-(3-hydroxypropylamino)thiourea?
The InChIKey is RIWBBWNJQHTJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3OS/c1-2-7-6(11)9-8-4-3-5-10/h8,10H,2-5H2,1H3,(H2,7,9,11).
What are the key properties of 1-ethyl-3-(3-hydroxypropylamino)thiourea?
1-ethyl-3-(3-hydroxypropylamino)thiourea has a molecular weight of 177.27 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxypropylamino)thiourea is sourced from PubChem (CID 86100101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).