(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

C10H10ClIN2S — CID 1023989

IUPAC(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESClc1ccc(NC2=NC[C@@H](CI)S2)cc1
InChIInChI=1S/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1
InChIKeyKSURQIDBPNDRGH-SECBINFHSA-N
MW352.63 g/mol
LogP3.66
Rot. Bonds2

About (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 1023989) has the molecular formula C10H10ClIN2S and a molecular weight of 352.63 g/mol. Its IUPAC name is (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID1023989
Molecular FormulaC10H10ClIN2S
Molecular Weight352.63 g/mol
Exact Mass351.93
IUPAC Name(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESClc1ccc(NC2=NC[C@@H](CI)S2)cc1
InChIInChI=1S/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1
InChIKeyKSURQIDBPNDRGH-SECBINFHSA-N
XLogP3.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(iodomethyl)-N-(6-methyl-2-pyridinyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037394
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153929
N-[4-(1,3-dioxolan-2-yl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154881
5-methyl-N-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 4658496
N-[4-(difluoromethoxy)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153931
N-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 14391638
N-[1-(4-chlorophenyl)ethyl]-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 113496008
N-(4-iodophenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106284701
N-(4-chlorophenyl)-4,4,6-trimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 71384249
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153789
5-(2-methylpropyl)-N-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154331
N-(6-bromonaphthalen-2-yl)-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154602

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 1023989) is (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is Clc1ccc(NC2=NC[C@@H](CI)S2)cc1.
What is the InChIKey of (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is KSURQIDBPNDRGH-SECBINFHSA-N. The full InChI is InChI=1S/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
(5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 352.63 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-chlorophenyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 1023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).