O-propyl N-hexan-2-ylcarbamothioate

C10H21NOS — CID 87279810

IUPACO-propyl N-hexan-2-ylcarbamothioate
SMILESCCCCC(C)NC(=S)OCCC
InChIInChI=1S/C10H21NOS/c1-4-6-7-9(3)11-10(13)12-8-5-2/h9H,4-8H2,1-3H3,(H,11,13)
InChIKeyPUDSQDFGELKFGJ-UHFFFAOYSA-N
MW203.35 g/mol
LogP2.87
Rot. Bonds6

About O-propyl N-hexan-2-ylcarbamothioate

O-propyl N-hexan-2-ylcarbamothioate (PubChem CID 87279810) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is O-propyl N-hexan-2-ylcarbamothioate.

Molecular Properties

Compound NameO-propyl N-hexan-2-ylcarbamothioate
PubChem CID87279810
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC NameO-propyl N-hexan-2-ylcarbamothioate
SMILESCCCCC(C)NC(=S)OCCC
InChIInChI=1S/C10H21NOS/c1-4-6-7-9(3)11-10(13)12-8-5-2/h9H,4-8H2,1-3H3,(H,11,13)
InChIKeyPUDSQDFGELKFGJ-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tris(N-hexan-2-ylcarbamodithioate);indium(3+)
CID 159916706
tetradecan-2-ylthiourea
CID 21132755
O-propyl N-methylcarbamothioate
CID 5365293
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
N-hexan-2-ylbutanamide
CID 64592038
propyl 2-methylhexanoate
CID 15464658
1-amino-3-octan-2-ylthiourea
CID 61480356
N-hexan-2-yl-2-methoxyacetamide
CID 64592486
N-[(2R)-hexan-2-yl]-2-methoxyacetamide
CID 24773041
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852
sodium N-heptan-2-ylcarbamodithioate
CID 23720858
3-amino-N-hexan-2-yl-3-methylbutanamide
CID 64677229

Frequently Asked Questions

What is the IUPAC name of O-propyl N-hexan-2-ylcarbamothioate?
The IUPAC name of O-propyl N-hexan-2-ylcarbamothioate (CID 87279810) is O-propyl N-hexan-2-ylcarbamothioate.
What is the SMILES notation for O-propyl N-hexan-2-ylcarbamothioate?
The canonical SMILES for O-propyl N-hexan-2-ylcarbamothioate is CCCCC(C)NC(=S)OCCC.
What is the InChIKey of O-propyl N-hexan-2-ylcarbamothioate?
The InChIKey is PUDSQDFGELKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-4-6-7-9(3)11-10(13)12-8-5-2/h9H,4-8H2,1-3H3,(H,11,13).
What are the key properties of O-propyl N-hexan-2-ylcarbamothioate?
O-propyl N-hexan-2-ylcarbamothioate has a molecular weight of 203.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-hexan-2-ylcarbamothioate is sourced from PubChem (CID 87279810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).