1-hexyl-3-(methylideneamino)thiourea

C8H17N3S — CID 142046473

IUPAC1-hexyl-3-(methylideneamino)thiourea
SMILESC=NNC(=S)NCCCCCC
InChIInChI=1S/C8H17N3S/c1-3-4-5-6-7-10-8(12)11-9-2/h2-7H2,1H3,(H2,10,11,12)
InChIKeyNSPJBTZLADZERT-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.65
Rot. Bonds6

About 1-hexyl-3-(methylideneamino)thiourea

1-hexyl-3-(methylideneamino)thiourea (PubChem CID 142046473) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-hexyl-3-(methylideneamino)thiourea.

Molecular Properties

Compound Name1-hexyl-3-(methylideneamino)thiourea
PubChem CID142046473
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name1-hexyl-3-(methylideneamino)thiourea
SMILESC=NNC(=S)NCCCCCC
InChIInChI=1S/C8H17N3S/c1-3-4-5-6-7-10-8(12)11-9-2/h2-7H2,1H3,(H2,10,11,12)
InChIKeyNSPJBTZLADZERT-UHFFFAOYSA-N
XLogP1.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-heptylthiourea
CID 19650868
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-dodecyl-3-methylthiourea
CID 5151745
1-amino-3-decylthiourea
CID 4614128
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-oct-7-enyl-3-octylthiourea
CID 23466616
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
N,N'-didodecylheptanedithioamide
CID 23451988

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(methylideneamino)thiourea?
The IUPAC name of 1-hexyl-3-(methylideneamino)thiourea (CID 142046473) is 1-hexyl-3-(methylideneamino)thiourea.
What is the SMILES notation for 1-hexyl-3-(methylideneamino)thiourea?
The canonical SMILES for 1-hexyl-3-(methylideneamino)thiourea is C=NNC(=S)NCCCCCC.
What is the InChIKey of 1-hexyl-3-(methylideneamino)thiourea?
The InChIKey is NSPJBTZLADZERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-3-4-5-6-7-10-8(12)11-9-2/h2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-hexyl-3-(methylideneamino)thiourea?
1-hexyl-3-(methylideneamino)thiourea has a molecular weight of 187.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(methylideneamino)thiourea is sourced from PubChem (CID 142046473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).