(hexan-3-ylamino)thiourea

C7H17N3S — CID 174876086

IUPAC(hexan-3-ylamino)thiourea
SMILESCCCC(CC)NNC(N)=S
InChIInChI=1S/C7H17N3S/c1-3-5-6(4-2)9-10-7(8)11/h6,9H,3-5H2,1-2H3,(H3,8,10,11)
InChIKeyAEHPILKZMKOXOC-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.90
Rot. Bonds5

About (hexan-3-ylamino)thiourea

(hexan-3-ylamino)thiourea (PubChem CID 174876086) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is (hexan-3-ylamino)thiourea.

Molecular Properties

Compound Name(hexan-3-ylamino)thiourea
PubChem CID174876086
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name(hexan-3-ylamino)thiourea
SMILESCCCC(CC)NNC(N)=S
InChIInChI=1S/C7H17N3S/c1-3-5-6(4-2)9-10-7(8)11/h6,9H,3-5H2,1-2H3,(H3,8,10,11)
InChIKeyAEHPILKZMKOXOC-UHFFFAOYSA-N
XLogP0.90
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of (hexan-3-ylamino)thiourea?
The IUPAC name of (hexan-3-ylamino)thiourea (CID 174876086) is (hexan-3-ylamino)thiourea.
What is the SMILES notation for (hexan-3-ylamino)thiourea?
The canonical SMILES for (hexan-3-ylamino)thiourea is CCCC(CC)NNC(N)=S.
What is the InChIKey of (hexan-3-ylamino)thiourea?
The InChIKey is AEHPILKZMKOXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-3-5-6(4-2)9-10-7(8)11/h6,9H,3-5H2,1-2H3,(H3,8,10,11).
What are the key properties of (hexan-3-ylamino)thiourea?
(hexan-3-ylamino)thiourea has a molecular weight of 175.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (hexan-3-ylamino)thiourea is sourced from PubChem (CID 174876086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).