(hexadecylamino)thiourea

C17H37N3S — CID 87941487

IUPAC(hexadecylamino)thiourea
SMILESCCCCCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C17H37N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(18)21/h19H,2-16H2,1H3,(H3,18,20,21)
InChIKeyHYIOWCUWQCDJQA-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.81
Rot. Bonds16

About (hexadecylamino)thiourea

(hexadecylamino)thiourea (PubChem CID 87941487) has the molecular formula C17H37N3S and a molecular weight of 315.57 g/mol. Its IUPAC name is (hexadecylamino)thiourea.

Molecular Properties

Compound Name(hexadecylamino)thiourea
PubChem CID87941487
Molecular FormulaC17H37N3S
Molecular Weight315.57 g/mol
Exact Mass315.27
IUPAC Name(hexadecylamino)thiourea
SMILESCCCCCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C17H37N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(18)21/h19H,2-16H2,1H3,(H3,18,20,21)
InChIKeyHYIOWCUWQCDJQA-UHFFFAOYSA-N
XLogP4.81
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

(Heptylamino)thiourea
CID 20461048
(Hexylamino)thiourea
CID 20555832
(Dodecylamino)thiourea
CID 141426040
(Decylamino)thiourea
CID 141426048
(Octylamino)thiourea
CID 141505294
[(Decylamino)carbamothioylamino] thiocyanate
CID 150157957
1-Methyl-3-(octylamino)thiourea
CID 164140263
(Octadecylamino)thiourea
CID 175391755

Frequently Asked Questions

What is the IUPAC name of (hexadecylamino)thiourea?
The IUPAC name of (hexadecylamino)thiourea (CID 87941487) is (hexadecylamino)thiourea.
What is the SMILES notation for (hexadecylamino)thiourea?
The canonical SMILES for (hexadecylamino)thiourea is CCCCCCCCCCCCCCCCNNC(N)=S.
What is the InChIKey of (hexadecylamino)thiourea?
The InChIKey is HYIOWCUWQCDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20-17(18)21/h19H,2-16H2,1H3,(H3,18,20,21).
What are the key properties of (hexadecylamino)thiourea?
(hexadecylamino)thiourea has a molecular weight of 315.57 g/mol, XLogP of 4.81, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (hexadecylamino)thiourea is sourced from PubChem (CID 87941487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).