1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea

C13H26N4S2 — CID 8677704

IUPAC1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C13H26N4S2/c1-2-3-7-10-14-12(18)16-17-13(19)15-11-8-5-4-6-9-11/h11H,2-10H2,1H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyDGQAULYOZWNZAM-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.35
Rot. Bonds5

About 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea

1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea (PubChem CID 8677704) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea
PubChem CID8677704
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Name1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C13H26N4S2/c1-2-3-7-10-14-12(18)16-17-13(19)15-11-8-5-4-6-9-11/h11H,2-10H2,1H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyDGQAULYOZWNZAM-UHFFFAOYSA-N
XLogP2.35
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.35
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 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea (CID 8677704) is 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea is CCCCCNC(=S)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea?
The InChIKey is DGQAULYOZWNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S2/c1-2-3-7-10-14-12(18)16-17-13(19)15-11-8-5-4-6-9-11/h11H,2-10H2,1H3,(H2,14,16,18)(H2,15,17,19).
What are the key properties of 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea?
1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea has a molecular weight of 302.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(pentylcarbamothioylamino)thiourea is sourced from PubChem (CID 8677704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).