(octadecylamino)thiourea

C19H41N3S — CID 175391755

IUPAC(octadecylamino)thiourea
SMILESCCCCCCCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(20)23/h21H,2-18H2,1H3,(H3,20,22,23)
InChIKeyNRFPUJZNYWILOI-UHFFFAOYSA-N
MW343.63 g/mol
LogP5.59
Rot. Bonds18

About (octadecylamino)thiourea

(octadecylamino)thiourea (PubChem CID 175391755) has the molecular formula C19H41N3S and a molecular weight of 343.63 g/mol. Its IUPAC name is (octadecylamino)thiourea.

Molecular Properties

Compound Name(octadecylamino)thiourea
PubChem CID175391755
Molecular FormulaC19H41N3S
Molecular Weight343.63 g/mol
Exact Mass343.30
IUPAC Name(octadecylamino)thiourea
SMILESCCCCCCCCCCCCCCCCCCNNC(N)=S
InChIInChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(20)23/h21H,2-18H2,1H3,(H3,20,22,23)
InChIKeyNRFPUJZNYWILOI-UHFFFAOYSA-N
XLogP5.59
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.63
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of (octadecylamino)thiourea?
The IUPAC name of (octadecylamino)thiourea (CID 175391755) is (octadecylamino)thiourea.
What is the SMILES notation for (octadecylamino)thiourea?
The canonical SMILES for (octadecylamino)thiourea is CCCCCCCCCCCCCCCCCCNNC(N)=S.
What is the InChIKey of (octadecylamino)thiourea?
The InChIKey is NRFPUJZNYWILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19(20)23/h21H,2-18H2,1H3,(H3,20,22,23).
What are the key properties of (octadecylamino)thiourea?
(octadecylamino)thiourea has a molecular weight of 343.63 g/mol, XLogP of 5.59, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (octadecylamino)thiourea is sourced from PubChem (CID 175391755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).