benzyl 1-iodopropylcarbamothioyl carbonate

C12H14INO3S — CID 155073949

IUPACbenzyl 1-iodopropylcarbamothioyl carbonate
SMILESCCC(I)NC(=S)OC(=O)OCc1ccccc1
InChIInChI=1S/C12H14INO3S/c1-2-10(13)14-11(18)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)
InChIKeyUFCSDYNXRABPHI-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.39
Rot. Bonds4

About benzyl 1-iodopropylcarbamothioyl carbonate

benzyl 1-iodopropylcarbamothioyl carbonate (PubChem CID 155073949) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is benzyl 1-iodopropylcarbamothioyl carbonate.

Molecular Properties

Compound Namebenzyl 1-iodopropylcarbamothioyl carbonate
PubChem CID155073949
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Namebenzyl 1-iodopropylcarbamothioyl carbonate
SMILESCCC(I)NC(=S)OC(=O)OCc1ccccc1
InChIInChI=1S/C12H14INO3S/c1-2-10(13)14-11(18)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)
InChIKeyUFCSDYNXRABPHI-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl acetate
CID 88811715
benzyl ethylcarbamoyl carbonate
CID 174255630
O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
CID 88694362
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of benzyl 1-iodopropylcarbamothioyl carbonate?
The IUPAC name of benzyl 1-iodopropylcarbamothioyl carbonate (CID 155073949) is benzyl 1-iodopropylcarbamothioyl carbonate.
What is the SMILES notation for benzyl 1-iodopropylcarbamothioyl carbonate?
The canonical SMILES for benzyl 1-iodopropylcarbamothioyl carbonate is CCC(I)NC(=S)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-iodopropylcarbamothioyl carbonate?
The InChIKey is UFCSDYNXRABPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c1-2-10(13)14-11(18)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18).
What are the key properties of benzyl 1-iodopropylcarbamothioyl carbonate?
benzyl 1-iodopropylcarbamothioyl carbonate has a molecular weight of 379.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-iodopropylcarbamothioyl carbonate is sourced from PubChem (CID 155073949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).