1-hexyl-3-(hexylcarbamothioylamino)thiourea

C14H30N4S2 — CID 71356977

IUPAC1-hexyl-3-(hexylcarbamothioylamino)thiourea
SMILESCCCCCCNC(=S)NNC(=S)NCCCCCC
InChIInChI=1S/C14H30N4S2/c1-3-5-7-9-11-15-13(19)17-18-14(20)16-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyDAIOMFLKPRKHGI-UHFFFAOYSA-N
MW318.56 g/mol
LogP2.99
Rot. Bonds10

About 1-hexyl-3-(hexylcarbamothioylamino)thiourea

1-hexyl-3-(hexylcarbamothioylamino)thiourea (PubChem CID 71356977) has the molecular formula C14H30N4S2 and a molecular weight of 318.56 g/mol. Its IUPAC name is 1-hexyl-3-(hexylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-hexyl-3-(hexylcarbamothioylamino)thiourea
PubChem CID71356977
Molecular FormulaC14H30N4S2
Molecular Weight318.56 g/mol
Exact Mass318.19
IUPAC Name1-hexyl-3-(hexylcarbamothioylamino)thiourea
SMILESCCCCCCNC(=S)NNC(=S)NCCCCCC
InChIInChI=1S/C14H30N4S2/c1-3-5-7-9-11-15-13(19)17-18-14(20)16-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyDAIOMFLKPRKHGI-UHFFFAOYSA-N
XLogP2.99
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.56
LogP ≤ 52.99
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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Related Compounds

1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-butyl-3-heptylthiourea
CID 19650868
(pentylcarbamothioylamino)urea
CID 3705847
1-dodecyl-3-methylthiourea
CID 5151745
1-amino-3-decylthiourea
CID 4614128
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-hexyl-3-(methylideneamino)thiourea
CID 142046473
N,N'-didodecylheptanedithioamide
CID 23451988

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(hexylcarbamothioylamino)thiourea?
The IUPAC name of 1-hexyl-3-(hexylcarbamothioylamino)thiourea (CID 71356977) is 1-hexyl-3-(hexylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-hexyl-3-(hexylcarbamothioylamino)thiourea?
The canonical SMILES for 1-hexyl-3-(hexylcarbamothioylamino)thiourea is CCCCCCNC(=S)NNC(=S)NCCCCCC.
What is the InChIKey of 1-hexyl-3-(hexylcarbamothioylamino)thiourea?
The InChIKey is DAIOMFLKPRKHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4S2/c1-3-5-7-9-11-15-13(19)17-18-14(20)16-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-hexyl-3-(hexylcarbamothioylamino)thiourea?
1-hexyl-3-(hexylcarbamothioylamino)thiourea has a molecular weight of 318.56 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(hexylcarbamothioylamino)thiourea is sourced from PubChem (CID 71356977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).