1-(dimethylamino)-3-hexylthiourea

C9H21N3S — CID 4066671

IUPAC1-(dimethylamino)-3-hexylthiourea
SMILESCCCCCCNC(=S)NN(C)C
InChIInChI=1S/C9H21N3S/c1-4-5-6-7-8-10-9(13)11-12(2)3/h4-8H2,1-3H3,(H2,10,11,13)
InChIKeyDGRKAXVQRMLIIF-UHFFFAOYSA-N
MW203.35 g/mol
LogP1.51
Rot. Bonds6

About 1-(dimethylamino)-3-hexylthiourea

1-(dimethylamino)-3-hexylthiourea (PubChem CID 4066671) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-(dimethylamino)-3-hexylthiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-hexylthiourea
PubChem CID4066671
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-(dimethylamino)-3-hexylthiourea
SMILESCCCCCCNC(=S)NN(C)C
InChIInChI=1S/C9H21N3S/c1-4-5-6-7-8-10-9(13)11-12(2)3/h4-8H2,1-3H3,(H2,10,11,13)
InChIKeyDGRKAXVQRMLIIF-UHFFFAOYSA-N
XLogP1.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
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-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-cyano-3-pentylthiourea
CID 87957589
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-hexyl-3-(methylideneamino)thiourea
CID 142046473
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
N,N'-didodecylheptanedithioamide
CID 23451988
1,1,3-trihexylthiourea
CID 19875506

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-hexylthiourea?
The IUPAC name of 1-(dimethylamino)-3-hexylthiourea (CID 4066671) is 1-(dimethylamino)-3-hexylthiourea.
What is the SMILES notation for 1-(dimethylamino)-3-hexylthiourea?
The canonical SMILES for 1-(dimethylamino)-3-hexylthiourea is CCCCCCNC(=S)NN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-hexylthiourea?
The InChIKey is DGRKAXVQRMLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-4-5-6-7-8-10-9(13)11-12(2)3/h4-8H2,1-3H3,(H2,10,11,13).
What are the key properties of 1-(dimethylamino)-3-hexylthiourea?
1-(dimethylamino)-3-hexylthiourea has a molecular weight of 203.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-hexylthiourea is sourced from PubChem (CID 4066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).