1-pentyl-1-(pentylcarbamothioylamino)thiourea

C12H26N4S2 — CID 57207785

IUPAC1-pentyl-1-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NN(CCCCC)C(N)=S
InChIInChI=1S/C12H26N4S2/c1-3-5-7-9-14-12(18)15-16(11(13)17)10-8-6-4-2/h3-10H2,1-2H3,(H2,13,17)(H2,14,15,18)
InChIKeyXZFZAMXGTOWMAU-UHFFFAOYSA-N
MW290.50 g/mol
LogP2.29
Rot. Bonds8

About 1-pentyl-1-(pentylcarbamothioylamino)thiourea

1-pentyl-1-(pentylcarbamothioylamino)thiourea (PubChem CID 57207785) has the molecular formula C12H26N4S2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 1-pentyl-1-(pentylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-pentyl-1-(pentylcarbamothioylamino)thiourea
PubChem CID57207785
Molecular FormulaC12H26N4S2
Molecular Weight290.50 g/mol
Exact Mass290.16
IUPAC Name1-pentyl-1-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NN(CCCCC)C(N)=S
InChIInChI=1S/C12H26N4S2/c1-3-5-7-9-14-12(18)15-16(11(13)17)10-8-6-4-2/h3-10H2,1-2H3,(H2,13,17)(H2,14,15,18)
InChIKeyXZFZAMXGTOWMAU-UHFFFAOYSA-N
XLogP2.29
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 52.29
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 1-pentyl-1-(pentylcarbamothioylamino)thiourea?
The IUPAC name of 1-pentyl-1-(pentylcarbamothioylamino)thiourea (CID 57207785) is 1-pentyl-1-(pentylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-pentyl-1-(pentylcarbamothioylamino)thiourea?
The canonical SMILES for 1-pentyl-1-(pentylcarbamothioylamino)thiourea is CCCCCNC(=S)NN(CCCCC)C(N)=S.
What is the InChIKey of 1-pentyl-1-(pentylcarbamothioylamino)thiourea?
The InChIKey is XZFZAMXGTOWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4S2/c1-3-5-7-9-14-12(18)15-16(11(13)17)10-8-6-4-2/h3-10H2,1-2H3,(H2,13,17)(H2,14,15,18).
What are the key properties of 1-pentyl-1-(pentylcarbamothioylamino)thiourea?
1-pentyl-1-(pentylcarbamothioylamino)thiourea has a molecular weight of 290.50 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1-(pentylcarbamothioylamino)thiourea is sourced from PubChem (CID 57207785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).