(pentadecylcarbamothioylamino)urea

C17H36N4OS — CID 3548362

IUPAC(pentadecylcarbamothioylamino)urea
SMILESCCCCCCCCCCCCCCCNC(=S)NNC(N)=O
InChIInChI=1S/C17H36N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(23)21-20-16(18)22/h2-15H2,1H3,(H3,18,20,22)(H2,19,21,23)
InChIKeyWQTPNQDIZROBEQ-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.12
Rot. Bonds14

About (pentadecylcarbamothioylamino)urea

(pentadecylcarbamothioylamino)urea (PubChem CID 3548362) has the molecular formula C17H36N4OS and a molecular weight of 344.57 g/mol. Its IUPAC name is (pentadecylcarbamothioylamino)urea.

Molecular Properties

Compound Name(pentadecylcarbamothioylamino)urea
PubChem CID3548362
Molecular FormulaC17H36N4OS
Molecular Weight344.57 g/mol
Exact Mass344.26
IUPAC Name(pentadecylcarbamothioylamino)urea
SMILESCCCCCCCCCCCCCCCNC(=S)NNC(N)=O
InChIInChI=1S/C17H36N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(23)21-20-16(18)22/h2-15H2,1H3,(H3,18,20,22)(H2,19,21,23)
InChIKeyWQTPNQDIZROBEQ-UHFFFAOYSA-N
XLogP4.12
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.12
H-Bond Donors ≤ 54
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 (pentadecylcarbamothioylamino)urea?
The IUPAC name of (pentadecylcarbamothioylamino)urea (CID 3548362) is (pentadecylcarbamothioylamino)urea.
What is the SMILES notation for (pentadecylcarbamothioylamino)urea?
The canonical SMILES for (pentadecylcarbamothioylamino)urea is CCCCCCCCCCCCCCCNC(=S)NNC(N)=O.
What is the InChIKey of (pentadecylcarbamothioylamino)urea?
The InChIKey is WQTPNQDIZROBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(23)21-20-16(18)22/h2-15H2,1H3,(H3,18,20,22)(H2,19,21,23).
What are the key properties of (pentadecylcarbamothioylamino)urea?
(pentadecylcarbamothioylamino)urea has a molecular weight of 344.57 g/mol, XLogP of 4.12, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (pentadecylcarbamothioylamino)urea is sourced from PubChem (CID 3548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).