N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C11H11IN4S — CID 116648917

IUPACN-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESIc1cnc(Nc2nc3c(s2)CCCC3)nc1
InChIInChI=1S/C11H11IN4S/c12-7-5-13-10(14-6-7)16-11-15-8-3-1-2-4-9(8)17-11/h5-6H,1-4H2,(H,13,14,15,16)
InChIKeyOESPPDGFEWDWRX-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.16
Rot. Bonds2

About N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 116648917) has the molecular formula C11H11IN4S and a molecular weight of 358.21 g/mol. Its IUPAC name is N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID116648917
Molecular FormulaC11H11IN4S
Molecular Weight358.21 g/mol
Exact Mass357.97
IUPAC NameN-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESIc1cnc(Nc2nc3c(s2)CCCC3)nc1
InChIInChI=1S/C11H11IN4S/c12-7-5-13-10(14-6-7)16-11-15-8-3-1-2-4-9(8)17-11/h5-6H,1-4H2,(H,13,14,15,16)
InChIKeyOESPPDGFEWDWRX-UHFFFAOYSA-N
XLogP3.16
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine
CID 114050508
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-cyclopropyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-amine
CID 63471092
5-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)furan-2-carboxylic acid
CID 62205330
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 63185449
N-(3-bromo-4-methyl-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 106876827
5-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 107241316
2,6-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-3-carbonitrile
CID 81060181
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)pyridine-3-carbonitrile
CID 54963648
N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 4584055
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)formamide
CID 64991335

Frequently Asked Questions

What is the IUPAC name of N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 116648917) is N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Ic1cnc(Nc2nc3c(s2)CCCC3)nc1.
What is the InChIKey of N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is OESPPDGFEWDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4S/c12-7-5-13-10(14-6-7)16-11-15-8-3-1-2-4-9(8)17-11/h5-6H,1-4H2,(H,13,14,15,16).
What are the key properties of N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 358.21 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-iodopyrimidin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 116648917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).