2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine

C13H16N4S — CID 97250083

IUPAC2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine
SMILESNc1nc(N[C@H]2CCCSC2)nc2ccccc12
InChIInChI=1S/C13H16N4S/c14-12-10-5-1-2-6-11(10)16-13(17-12)15-9-4-3-7-18-8-9/h1-2,5-6,9H,3-4,7-8H2,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyPDMMNVWNQQTNRR-VIFPVBQESA-N
MW260.37 g/mol
LogP2.52
Rot. Bonds2

About 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine

2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine (PubChem CID 97250083) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine
PubChem CID97250083
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine
SMILESNc1nc(N[C@H]2CCCSC2)nc2ccccc12
InChIInChI=1S/C13H16N4S/c14-12-10-5-1-2-6-11(10)16-13(17-12)15-9-4-3-7-18-8-9/h1-2,5-6,9H,3-4,7-8H2,(H3,14,15,16,17)/t9-/m0/s1
InChIKeyPDMMNVWNQQTNRR-VIFPVBQESA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thian-3-yl)quinazolin-2-amine
CID 114789314
2-N-[4-(aminomethyl)cyclohexyl]quinazoline-2,4-diamine
CID 67720732
2-N-[(3R)-1-benzylpiperidin-3-yl]quinazoline-2,4-diamine
CID 99780455
2-N-[4-(2-aminoethyl)cyclohexyl]quinazoline-2,4-diamine;hydrochloride
CID 67719963
3-methyl-N-(thian-3-yl)quinoxalin-2-amine
CID 115675173
3-N-(thiolan-3-yl)quinoxaline-2,3-diamine
CID 103065179
N-(thian-3-yl)quinolin-5-amine
CID 62873049
N-cyclohexyl-4-methylquinazolin-2-amine
CID 118714792
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
CID 136991880
4,6-dimethoxy-N-(thian-3-yl)-1,3,5-triazin-2-amine
CID 113249980
2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
CID 130532811
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine (CID 97250083) is 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine is Nc1nc(N[C@H]2CCCSC2)nc2ccccc12.
What is the InChIKey of 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine?
The InChIKey is PDMMNVWNQQTNRR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4S/c14-12-10-5-1-2-6-11(10)16-13(17-12)15-9-4-3-7-18-8-9/h1-2,5-6,9H,3-4,7-8H2,(H3,14,15,16,17)/t9-/m0/s1.
What are the key properties of 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine?
2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine has a molecular weight of 260.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 97250083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).